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Journal of molecular graphics & modelling

Journal of molecular graphics & modelling

SCIEIMEDLINECA

中文名称：分子图形与建模杂志

ISSN：1093-3263
出版周期：Bimonthly

发文量：1574

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1.Molecular dynamics investigation of the mechanical behavior of multi-layered graphyne and its family under tensile loading

机译：抗拉载荷下多层石墨尼与其家族力学行为的分子动力学研究
- 作者：Rouhi Saeed;Pourmirzaagha Hamoon
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular dynamics simulations;
- Multi-layered graphyne-n;
- Elastic properties;
- Fracture properties;
2.A recognition mechanism study: Luminescent metal-organic framework for the detection of nitro-explosives

机译：识别机制研究：发光金属 - 有机框架检测硝基炸药
- 作者：Zhao Zhengyan;Song Xuedan;Liu Lei;Li Guanglan;Shah Shaheen;Hao Ce
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
3.Searching for potential mTOR inhibitors: Ligand-based drug design, docking and molecular dynamics studies of rapamycin binding site

机译：寻找潜在的MTOR抑制剂：基于配体的药物设计，对接和雷帕霉素结合位点的分子动力学研究
- 作者：Kist Roger;Saraiva Macedo Timmers Luis Fernando;Caceres Rafael Andrade
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
4.Transcriptome-wide identification and competitive disruption of sacum-binding partners in human colorectal cancer

机译：在人结肠直肠癌中的转录组合鉴定和竞争中断魔术伴侣
- 作者：Zhang Yinguang;Zhang Yongwang;Zhang Yuxiang
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Sacum;
- SH3 domain;
- Transcriptome;
- Colorectal cancer;
5.Computational assessment of thioether isosteres

机译：硫醚旁观者的计算评估
- 作者：Barrows Robert D.;Blacklock Kristin M.;Rablen Paul R.;Khare Sagar D.;Knapp Spencer
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Conformation;
- Sulfur hole;
- AMBER;
- Rosetta;
- Cytochrome P450;
6.Structural and quantum mechanical computations to elucidate the altered binding mechanism of metal and drug with pyrazinamidase from Mycobacterium tuberculosis due to mutagenicity

机译：结构和量子机械计算阐明了通过诱变引起的结核分枝杆菌与吡嗪酰胺酶的改变的金属和药物的结合机制
- 作者：Rasool Nouman;Iftikhar Saima;Annir Anam;Hussain Waqar
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Mycobacterium tuberculosis;
- Pyrazinamidase;
- Pyrazinamide;
- Mutagenicity;
- Quantum mechanics;
- DFT;
- Molecular docking;
7.Threocytidines: Insight into the Conformational Preferences of Artificial Threose Nucleic Acid (TNA) Building Blocks in B3LYP Studies

机译：血小合节苷酸：洞察B3LYP研究中人工培养核酸（TNA）结构块的构象偏好
- 作者：Bednarko Justyna;Stachurski Oktawian;Wielinska Justyna;Kozakiewicz Karol;Liberek Beata;Nowacki Andrzej
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- TNA;
- threocytidine;
- conformation;
- DFT;
- B3LYP;
8.Theoretical Insights into Imidazolidine Oxidation of Imidacloprid by Cytochrome P450 3A4

机译：通过细胞色素P450 3A4对咪唑啉酰胺氧化的理论见解
- 作者：Zheng Mei Lin;Li Chao Rui;Bai Qun Hua;Xiao Hong;Hu Wei;Xue Ying;Gao Jie Ying
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
9.Adsorption and separation of n/iso-pentane on zeolites: A GCMC study

机译：沸石N / ISO-戊烷的吸附和分离：GCMC研究
- 作者：Fu Hui;Qin Hansong;Wang Yajun;Liu Yibin;Yang Chaohe;Shan Honghong
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- GCMC;
- n/iso-pentane;
- Adsorption;
- Separation;
10.The effect of bioadhesive on the interfacial compatibility and pervaporation performance of composite membranes by MD and GCMC simulation

机译：生物粘度对MD和GCMC模拟复合膜界面相容性和渗透性渗透性能的影响
- 作者：Wang Baohe;Nie Yan;Ma Jing
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Composite membrane;
- Molecular simulation;
- Interfacial compatibility;
- Bioadhesive;
11.Exploring the association of rs10490924 polymorphism with age-related macular degeneration: An in silico approach

机译：探讨RS10490924多态性与年龄相关黄斑变性的关联：Silico方法
- 作者：Jahanfar Farhad;Hamishehkar Hamed
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- ARMS2;
- Age-related macular degeneration;
- Rs10490924;
- In silico;
- Molecular dynamics;
- Ab initio;
12.Multiscale molecular dynamics simulations of lipid interactions with P-glycoprotein in a complex membrane

机译：脂质相互作用与糖蛋白在复合膜中的多尺度分子动力学模拟
- 作者：Domicevica Laura;Koldso Heidi;Biggin Philip C.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular dynamics;
- P-glycoprotein;
- ABCB1;
- Bilayer;
- Efflux pump;
- Coarse-grained;
- Membrane;
- Lipids;
13.Assessing GPCR homology models constructed from templates of various transmembrane sequence identities: Binding mode prediction and docking enrichment

机译：评估由各种跨膜序列标识的模板构成的GPCR同源模型：绑定模式预测和对接富集
- 作者：Loo Jason S. E.;Emtage Abigail L.;Ng Kar Weng;Yong Alene S. J.;Doughty Stephen W.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- GPCR;
- Homology model;
- Sequence identity;
- Induced fit docking;
- Virtual screening;
14.Strong C-H/O interactions between polycyclic aromatic hydrocarbons and water: Influence of aromatic system size

机译：多环芳烃与水之间的强的C-H / O相互作用：芳香系统尺寸的影响
- 作者：Veljkovic Dasan Z.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Polycyclic aromatic hydrocarbons;
- C-H/O interactions;
- Hydrogen bond;
- Ab initio calculations;
15.Ligand-based computer aided drug design reveals new tropomycin receptor kinase a (TrkA) inhibitors

机译：基于配体的计算机辅助药物设计揭示了新的Groomcycin受体激酶A（Trka）抑制剂
- 作者：Shahin Rand;Mansi Iman;Swellmeen Lubna;Alwidyan Tahani;Al-Hashimi Nabil;Al-Qararh Yaser;Shaheen Omar
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- TrkA;
- Tyrosine kinase inhibitor;
- Discovery studio;
- QSAR;
- Pharmacophore;
- OECD;
- Virtual screening;
- Pharmacophore;
- Drug design;
- Cancer;
16.Mechanism and origins of the regioselectivity in the [3+2] cycloaddition reaction of an azomethine ylide with benzoimidazole-2-yl-3-phenylacrilonitrile: A DFT approach

机译：氮杂甲酰胺与苯并咪唑-2-基-3-苯丙腈腈的[3 + 2]环加成反应中的地区选择性的机制和起源：DFT方法
- 作者：Hamzehloueian Mahshid;Davari Zakieh
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Cycloaddition;
- Azomethine ylide;
- DFT;
- ELF;
- Regioselectivity;
17.Eurecon: Equidistant uniform rigid-body ensemble constructor

机译：EURECON：等距均匀刚体整体构造函数
- 作者：Popov P.;Grudinin S.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Conformational ensemble;
- Rigid-body decoys;
- Root mean square deviation;
- Near-native conformations;
18.Elucidating the interfaces involved in CARD-CARD interactions mediated by NLRP1 and Caspase-1 using molecular dynamics simulation

机译：使用分子动力学模拟阐明由NLRP1和Caspase-1介导的卡卡相互作用涉及的界面
- 作者：Maharana Jitendra
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Inflammasome;
- Caspase-1;
- NLRP1;
- CARD-CARD interaction;
- MD simulation;
19.Studying the recognition mechanism of TcaR and ssDNA using molecular dynamic simulations

机译：使用分子动态模拟研究TCAR和SSDNA的识别机制
- 作者：Fan Jing-rong;Zhang Hong-xing;Mu Yu-guang;Zheng Qing-chuan
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- TcaR;
- Recognition mechanism;
- Molecular dynamic simulations;
- MM-GB/SA;
- Asymmetric conformational change;
20.Comparison of effects of charge delocalization and pi-electron delocalization on the stability of monocyclic compounds

机译：电荷临床化和PI-电子临床化对单环化合物稳定性影响的比较
- 作者：Valadbeigi Younes
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Aromaticity;
- NICS;
- Isomer;
- Delocalization;
- Stability;
21.Wisdom of crowds for synthetic accessibility evaluation

机译：综合辅助性评估的人群智慧
- 作者：Baba Yukino;Isomura Tetsu;Kashima Hisashi
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Synthetic accessibility;
- Crowdsourcing;
22.Molecular design of high performance zwitterionic liquids for enhanced heavy-oil recovery processes

机译：高性能两性离子液体的分子设计，提高重油恢复过程
- 作者：Martinez-Magadan J. M.;Cartas-Rosado A. R.;Oviedo-Roa R.;Cisneros-Devora R.;Pons-Jimenez M.;Hernandez-Altamirano R.;Zamudio-Rivera L. S.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Enhanced oil recovery;
- Density functional theory;
- Geminal zwitterionic liquids;
- Supramolecular chemistry;
23.Proposal of potent inhibitors for vitamin-D receptor based on ab initio fragment molecular orbital calculations

机译：基于AB Initio片段分子轨道计算的维生素-D受体有效抑制剂的提议
- 作者：Takeda Ryosuke;Kobayashi Ittetsu;Suzuki Rie;Kawai Kentaro;Kittaka Atsushi;Takimoto-Kamimura Midori;Kurita Noriyuki
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular simulation;
- Fragment molecular orbital;
- Vitamin D receptor;
- Inhibitor;
- Protein ligand interactions;
24.Conformational and NBO studies of serotonin as a radical scavenger. Changes induced by the OH group

机译：血清素作为自由基清除剂的构象和NBO研究。 OH组引起的变化
- 作者：Lobayan Rosana M.;Perez Schmit Maria Celia
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
25.Does high pressure have any effect on the structure of alpha amylase and its ability to binding to the oligosaccharides having 3-7 residues? Molecular dynamics study

机译：高压是否对α淀粉酶的结构具有任何影响及其与具有3-7个残基的低聚糖结合的能力？分子动力学研究
- 作者：Vahidi S. Hooman;Bozorgmehr Mohammad Reza;Morsali Ali;Beyramabadi S. Ali
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Protein engineering;
- Truncated amylase;
- High pressure;
- Gromacs;
- Malto-oligosaccharides;
26.A computational study of PAMAM dendrimer interaction with trans isomer of picoplatin anticancer drug

机译：PAMAM Dendimer与吡铂抗癌药物反异构体相互作用的计算研究
- 作者：Farmanzadeh Davood;Ghaderi Mahsa
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- PAMAM dendrimer;
- Picoplatin;
- DFT method;
- Electronic properties;
27.Investigation of 15-hydroxyprostaglandin dehydrogenase catalytic reaction mechanism by molecular dynamics simulations

机译：分子动力学模拟研究15-羟化抗原脱氢酶催化反应机理
- 作者：Al-Najjar Belal O.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- 15-PGDH;
- Molecular dynamics simulation;
- Molecular docking;
- PGE(2);
- MM-GBSA;
28.New insight into the action of tryptanthrins against Plasmodium falciparum: Pharmacophore identification via a novel submolecular QSAR descriptor

机译：新的洞察Tryptanthrins对疟原虫疟原虫的作用：通过新颖的夏状QSAR描述符识别Pharmacophore鉴定
- 作者：Olson Joel A.;Terryn Raymond J. III;Stewart Elizabeth L.;Baum J. Clayton;Novak Mark J.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
29.Untying the knot of transcription factor druggability: Molecular modeling study of FOXM1 inhibitors

机译：改变转录因子可用性的结：FOXM1抑制剂的分子建模研究
- 作者：Tabatabaei-Dakhili S. Amirhossein;Aguayo-Ortiz Rodrigo;Dominguez Laura;Velazquez-Martinez Carlos A.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- FOXM1;
- Thiostrepton;
- Thiazolidinediones;
- Troglitazone;
30.Structure of focal adhesion kinase in healthy heart versus pathological cardiac hypertrophy: A modeling and simulation study

机译：健康心脏局灶性粘附激酶的结构与病理心肺肥大：建模与仿真研究
- 作者：Mohanty Pallavi;Bhatnagar Sonika
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Cardiac hypertrophy;
- Focal adhesion kinase;
- Knowledge guided modeling;
- Classical molecular dynamics;
- Phosphorylation;
31.Exploration of DPP-IV inhibitors with a novel scaffold by multistep in silico screening

机译：用MultiSep 在Silico 筛选中探索DPP-IV抑制剂
- 作者：Taro Uchida;Masaki Wakasugi;Takahiro Kitamura;Tomomi Yamamoto;Mitsutoshi Asakura;Ryoichi Fujiwara;Tomoo Itoh;Hideaki Fujii;Shuichi Hirono
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- In silicoscreening;
- DPP-IV;
- Inhibitor;
- 3D-QSAR;
- Discriminant;
32.Shielding effect in protein folding

机译：蛋白质折叠中的屏蔽效果
- 作者：Adam K. Sieradzan;Agnieszka G. Lipska;Emilia A. Lubecka
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Proteins;
- UNRES force field;
- Local interactions;
- Physicochemical properties;
- Potentials of mean force;
33.Molecular dynamics simulations suggest changes in electrostatic interactions as a potential mechanism through which serine phosphorylation inhibits DNA Polymerase β’s activity.

机译：分子动力学模拟表明静电相互作用的变化作为丝氨酸磷酸化抑制DNA聚合酶β的活性的潜在机制。
- 作者：Dirar Homouz;Kwee Hong Joyce-Tan;Mohd Shahir Shamsir;Ibrahim M. Moustafa;Haitham Idriss
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular dynamics;
- DNA polymerase beta;
- Phosphorylation;
- DNA repair;
- Protein kinase C;
34.Editorial Board

机译：编辑委员会
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
35.DFT investigation on the selective complexation of Fe3+ and Al3+ with hydroxypyridinones used for treatment of the aluminium and iron overload diseases

机译：用用于治疗铝和铁过载疾病的羟基吡啶酮的Fe3 +和Al3 +选择性络合的DFT调查
- 作者：Kaviani Sadegh;Izadyar Mohammad;Housaindokht Mohammad Reza
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Hydroxypyridinones;
- Iron overload;
- Chelator;
- Selective complex;
- Electron localization function;
- Localized orbital locator;
36.Immuno-informatics driven proteome-wide investigation revealed novel peptide-based vaccine targets against emerging multiple drug resistant Providencia stuartii

机译：免疫信息驱动的蛋白质组织综合调查揭示了新发现的肽的疫苗靶向新出现的多种毒品抗性普罗维西亚斯图里
- 作者：Asad Yelda;Ahmad Sajjad;Rungrotmongkol Thanyada;Ranaghan Kara E.;Azam Syed Sikander
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
37.Reaction profiling of a set of acrylamide-based human tissue transglutaminase inhibitors

机译：一组基于丙烯酰胺的人组织转谷氨酰胺酶抑制剂的反应分析
- 作者：Mahmood H. Jasim;Daniel L. Rathbone
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Tissue transglutaminase;
- Irreversible inhibitors;
- Molecular docking;
- Molecular dynamics;
- Umbrella sampling;
38.Identification and characterization of the druggable kinase targets of olmesartan and its analogues from a systematic kinase-chemical interaction profile in atherosclerosis

机译：从动脉粥样硬化中的系统激酶 - 化学相互作用谱的奥米氨斯坦和其类似物的鉴定与表征。动脉粥样硬化中的系统激酶 - 化学相互作用谱
- 作者：Zhuang Rui-Juan;Jin Wei-Dong;Wang Xiao-Yan;Wu Xue-Ming
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Druggable kinase target;
- Olmesartan;
- Atherosclerosis;
- Molecular modeling;
39.Controlled stabilization of anionic forms of the uracil derivatives: A DFT study

机译：控制尿嘧啶衍生物的阴离子形式的控制稳定：DFT研究
- 作者：Margarita G. Ilyina;Edward M. Khamitov;Akhat G. Mustafin;S.L. Khursan
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Uracil;
- Influence of substituents;
- Stabilization;
- Anions;
- Density functional theory;
- Polarity;
- Solvation;
40.Molecular modeling on HIF-2α–ARNT dimer destabilization caused by R171A and/or V192D mutations in HIF-2α

机译：HIF-2α中R171A和/或V192D突变引起的HIF-2α-ARNT二聚体稳定化的分子模拟
- 作者：Ya-Jyun Chen;Bo-Yen Huang;Chia-Ning Yang
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular dynamics simulation;
- Mutation;
- HIF-2α;
- ARNT;
41.Natural products used as a chemical library for protein–protein interaction targeted drug discovery

机译：天然产品用作蛋白质 - 蛋白质相互作用的化学文库靶向药物发现
- 作者：Xuemei Jin;Kyungro Lee;Nam Hee Kim;Hyun Sil Kim;Jong In Yook;Jiwon Choi;Kyoung Tai No
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
42.Molecular insights into inclusion complexes of mansonone E and H enantiomers with various β-cyclodextrins

机译：用各种β-环糊精的Mansonone E和H对映异构体的分子见解
- 作者：Panupong Mahalapbutr;Bodee Nutho;Peter Wolschann;Warinthorn Chavasiri;Nawee Kungwan;Thanyada Rungrotmongkol
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Cyclodextrins;
- Inclusion complex;
- Naphthoquinone;
- Mansonone E;
- Mansonone H;
- Molecular dynamics simulation;
- MM/PBSA;
43.Molecular insight into mutation-induced conformational change in metastasic bowel cancer BRAF kinase domain and its implications for selective inhibitor design

机译：分子洞察突变诱导的肠癌癌BRAF激酶结构域的构象变化及其对选择性抑制剂设计的影响
- 作者：Kai Zhao;Xin Zhou;Ming Ding
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- BRAF kinase;
- V600E mutation;
- Conformational change;
- Metastasic bowel cancer;
- Molecular modeling;
44.Temperature-dependent conformational dynamics of cytochrome c: Implications in apoptosis

机译：细胞色素的温度依赖构象动态 c ：细胞凋亡的影响
- 作者：Gurusamy Muneeswaran;Subramanian Kartheeswaran;Kaliappan Muthukumar;Chandran Karunakaran
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Cytochromec;
- Apoptosis;
- Molecular dynamics;
- Temperature;
- Unfolding;
45.PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions

机译：PLHINT：基于对接解决方案的蛋白质 - 配体界面处的分子间H键相互作用的知识驱动的计算方法
- 作者：Sivakumar Prasanth Kumar
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- H bond;
- Protein-ligand interaction;
- Crystal contacts;
- AutoDock vina;
- Virtual screening;
- Ligand enrichment;
46.A computational study on the cisplatin drug interaction with boron nitride nanocluster

机译：与氮化硼纳米光泽的顺铂药物相互作用的计算研究
- 作者：Saeid Onsori;Elham Alipour
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Sensor;
- Electronic properties;
- DFT;
- Nanomaterials;
- Drug;
47.The effect of different π-bridge configuration on bi-anchored triphenylamine and phenyl modified triphenylamine based dyes for dye sensitized solar cell (DSSC) application: A theoretical approach

机译：不同π桥梁构型对染料敏化太阳能电池（DSSC）应用的双锚式三苯胺和苯基改性三苯胺染料的影响：理论方法
- 作者：P. Pounraj;V. Mohankumar;M. Senthil Pandian;P. Ramasamy
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- DSSC;
- Density functional theory;
- Time dependant-density functional theory;
- HOMO-LUMO;
- LHE;
48.Comparative modeling and molecular docking analysis of white, brown and soft rot fungal laccases using lignin model compounds for understanding the structural and functional properties of laccases

机译：用木质素模型化合物对白，棕色和软腐烂真菌漆酶的比较建模与分子对接分析，以了解漆酶的结构和功能性能
- 作者：Ayyappa Kumar Sista Kameshwar;Richard Barber;Wensheng Qin
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Multicopper oxidase;
- Laccases;
- White rot;
- Brown rot;
- Soft rot fungi;
- Homology modeling;
- Molecular docking;
49.Structure-based design of hERG-neutral antihypertensive oxazalone and imidazolone derivatives

机译：基于结构的Herg-中性抗高血压恶唑酮和咪唑酮衍生物的设计
- 作者：Busecan Aksoydan;Isik Kantarcioglu;Ismail Erol;Ramin Ekhteiari Salmas;Serdar Durdagi
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
50.On lithium doping in two stable nano-flakes of the B 24: The double-ring versus the quasiplanar configuration

机译：在B 24 ：双环与Quasiplanar配置中的锂掺杂锂掺杂
- 作者：A. Hosseinian;E. Vessally;M. Babazadeh;L. Edjlali;M. Es’haghi
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- B24;
- Doping of the Li atom;
- Boron rich materials;
- Electron transfer;
- Nonlinear optical;
51.Dispersion corrected density functional study of CO oxidation on pristine/functionalized/doped graphene surfaces in aqueous phase

机译：水性相 - 水相对丙氨酸/官能化/掺杂石墨烯表面CO氧化的分散校正密度函数研究
- 作者：Mohd Riyaz;Sarita Yadav;Neetu Goel
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- CO oxidation reaction;
- Graphene;
- Graphene oxide;
- Sulphur doped graphene;
- DFT;
- LH mechanism;
- ER mechanism;
52.Structure-based methods to predict mutational resistance to diarylpyrimidine non-nucleoside reverse transcriptase inhibitors

机译：基于结构的方法，以预测二芳基嘧啶非核苷逆转录酶抑制剂的抗抗抗性
- 作者：Syeda Maryam Azeem;Alecia N. Muwonge;Nehaben Thakkar;Kristina W. Lam;Kathleen M. Frey
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- HIV;
- Resistance;
- Non-nucleoside reverse transcriptase inhibitor;
- Mutation;
- Structure-based drug design;
53.QM/MM modeling of the hydrolysis and transfructosylation reactions of fructosyltransferase from Aspergillus japonicas, an enzyme that produces prebiotic fructooligosaccharide

机译：QM / MM模拟果糖转移酶的水解和转晶溶胶化反应曲霉 - 粳稻：斜体>，一种产生益生元寡糖的酶
- 作者：Jitrayut Jitonnom;James R. Ketudat-Cairns;Supa Hannongbua
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- QM/MM;
- Fructosyltransferase;
- Transglycosylation;
- Prebiotic fructooligosaccharide;
- SCC-DFTB;
54.Adsorption of ammonia molecules and humidity on germanane nanosheet—A density functional study

机译：氨分子和湿度对锗纳米片的湿度 - 密度函数研究
- 作者：V. Nagarajan;A. Bhattacharyya;R. Chandiramouli
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Germanane;
- Adsorption;
- Nanosheet;
- Ammonia;
- Humidity;
- Stability;
55.A direct two-dimensional pressure formulation in molecular dynamics

机译：分子动力学中的直接二维压力制剂
- 作者：Sumith YD;Shalabh C. Maroo
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Atomistic;
- Continuum;
- Molecular dynamics;
- Hardy stress;
- Local pressure;
56.Metal chelating ability and antioxidant properties of Curcumin-metal complexes – A DFT approach

机译：姜黄素 - 金属配合物的金属螯合能力和抗氧化性能 - DFT方法
- 作者：C. Pitchumani Violet Mary;S. Vijayakumar;R. Shankar
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Curcumin;
- Metal cations;
- DFT;
- Interaction energy;
- Antioxidant;
57.Structural comparison among the 2013–2017 avian influenza A H5N6 hemagglutinin proteins: A computational study with epidemiological implications

机译：2013-2017禽流感A A H5N6血凝素蛋白的结构比较：流行病学影响的计算研究
- 作者：Marni E. Cueno;Izuho Suzuki;Shiori Shimotomai;Takuma Yokoyama;Kai Nagahisa;Kenichi Imai
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Avian influenza;
- Hemagglutinin;
- Homology modeling;
- Influenza a H5N6 subtype;
- Structural evolution;
58.Exploring the selectivity of inhibitor complexes with Bcl-2 and Bcl-XL: A molecular dynamics simulation approach

机译：用Bcl-2和Bcl-XL探索抑制剂复合物的选择性：分子动力学模拟方法
- 作者：Naoki Wakui;Ryunosuke Yoshino;Nobuaki Yasuo;Masahito Ohue;Masakazu Sekijima
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Bcl-2 family;
- Bcl-2;
- Bcl-XL;
- Selective inhibitors;
- Molecular dynamics;
59.Molecular dynamics simulation of vibrational behavior of annular graphene sheet: Identification of nonlocal parameter

机译：环形石墨烯片振动行为的分子动力学模拟：非读数参数的识别
- 作者：S.H. Madani;M.H. Sabour;M. Fadaee
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Annular graphene sheet;
- Nonlocal elasticity;
- MD simulation;
- nonlocal parameter;
60.Consensus scoring model for the molecular docking study of mTOR kinase inhibitor

机译：MTOR激酶抑制剂分子对接研究的共识评分模型
- 作者：Dong-Dong Li;Xiang-Feng Meng;Qiang Wang;Pan Yu;Lin-Guo Zhao;Zheng-Ping Zhang;Zhen-Zhong Wang;Wei Xiao
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- mTOR kinase inhibitors;
- Antitumor activity;
- Molecular docking;
- Consensus scoring models;
- Ligand efficiency indices;
61.Discovery of selective dengue virus inhibitors using combination of molecular fingerprint-based virtual screening protocols, structure-based pharmacophore model development, molecular dynamics simulations and in vitro studies

机译：使用分子指纹虚拟筛选方案，结构的药效模型开发，分子动力学模拟和体外组合发现选择性登革热病毒抑制剂的发现
- 作者：Shaher Bano Mirza;Regina Ching Hua Lee;Justin Jang Hann Chu;Ramin Ekhteiari Salmas;Thomas Mavromoustakos;Serdar Durdagi
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Dengue;
- Anti-dengue drugs;
- Molecular dynamics;
- Cell proliferation;
- Cytotoxicity tests;
- DENV2 NGC strain;
62.Exploring the binding mechanisms of diaminopimelic acid analogs to meso-diaminopimelate dehydrogenase by molecular modeling

机译：用分子建模探索二氨基丙酸类似物与中磷二氨基丙烯酸脱氢酶的结合机制
- 作者：Wang Huiqun;Kellogg Glen E.;Xu Ping;Zhang Yan
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
63.The influences of E22Q mutant on solvated 3A beta(11-40) peptide: A REMD study

机译：E22Q突变体对溶剂化3Aβ（11-40）肽的影响：REMD研究
- 作者：Son Tung Ngo;Huynh Minh Hung;Nam Dao Hong;Nguyen Thanh Tung
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- E22Q mutant;
- A beta oligomer;
- REMD;
- Binding free energy;
- Trimer;
64.Structural dynamics and quantum mechanical aspects of shikonin derivatives as CREBBP bromodomain inhibitors

机译：Shikonin衍生物的结构动力学和量子机械方面作为CrebBP溴染色蛋白抑制剂
- 作者：Mitra Sarmistha;Dash Raju
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- CREBBP;
- Bromodomain;
- Molecular dynamics;
- Propionylshikonin;
- MM-PBSA;
- MM-GBSA;
- QM/MM;
65.An experimental and DFT study of the packing and structure of dithenoylmethane monocarbonylphosphine Rhodium(I) complex [Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)]

机译：二甲酰甲烷单羰基膦酸铑（I）复合物（I）复合物[RH（（C4H3S）Cochco（C4H3S））（CO）（PPH3）]的实验和DFT研究。
- 作者：Conradie Marrigje Marianne;van Rooyen Petrus H.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Rhodium;
- DFT;
- Thienyl unit;
- QTAIM;
- NBO;
- Intermolecular interactions;
66.In Silico study of the active site of Helicobacter pylori urease and its inhibition by hydroxamic acids

机译：在幽门螺杆菌脲酶的活性位点的硅研究及羟肟酸的抑制作用
- 作者：Arora Richa;Issar Upasana;Kakkar Rita
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Urease;
- Hydroxamic acids;
- QM/MM;
- Docking;
- Helicobacter pylori;
- MD;
67.A novel approach of virulome based reverse vaccinology for exploring and validating peptide-based vaccine candidates against the most troublesome nosocomial pathogen: Acinetobacter baumannii

机译：基于毒细胞的逆向疫苗学的一种新方法，用于探索和验证肽基疫苗候选最麻烦的医院病原体：鲍曼省
- 作者：Ahmad Sajjad;Azam Syed Sikander
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- A. baumannii;
- Vaccine;
- Epitope;
- Conservation;
- Docking;
68.Theoretical study of the intermolecular recognition mechanism between Survivin and substrate based on conserved binding mode analysis

机译：基于保守结合模式分析的Survivin和基材之间分子间识别机制的理论研究
- 作者：Wu Chao;Mao Liguang;Huang Xie;Fu Weitao;Cai Xiong;Cai Yuepiao;Shen Liqun;Ye Xiaoxia
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Survivin;
- Recognition mechanism;
- Protein-protein interaction;
- MD simulations;
- MM-GBSA;
- Drug design;
69.The DFT study of Si-doped Pd6Si clusters for selective acetylene hydrogenation reaction

机译：Si掺杂PD6SI簇选择性乙炔氢化反应的DFT研究
- 作者：Zhao Yu;Zhu Mingyuan;Kang Lihua
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Pd-7 cluster;
- Pd6Si cluster;
- Acetylene hydrogenation;
- Selectivity;
- Catalytic activity;
70.Ligand-based modeling of Akt3 lead to potent dual Akt1/Akt3 inhibitor

机译：基于配体的AKT3建模，导致有效的双AKT1 / AKT3抑制剂
- 作者：Al-Shaer Mahmoud A.;Taha Mutasem O.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Akt1;
- Akt3;
- Ligand based analysis;
- Dual inhibitors;
- Anticancer;
71.Use of the UNRES force field in template-assisted prediction of protein structures and the refinement of server models: Test with CASP12 targets

机译：在模板辅助预测蛋白质结构的模板辅助预测中的使用和服务器模型的改进：用CASP12目标测试
- 作者：Karczynska Agnieszka;Mozolewska Magdalena A.;Krupa Pawel;Gieldon Artur;Bojarski Krzysztof K.;Zaborowski Bartlomiej;Liwo Adam;Slusarz Rafal;Slusarz Magdalena;Lee Jooyoung;Joo Keehyoung;Czaplewski Cezary
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
72.Long range molecular dynamics study of interactions of the eukaryotic glucosamine-6-phosphate synthase with fructose-6-phosphate and UDP-G1cNAc (vol 78, pg 14, 2017)

机译：长距离分子动力学研究真核糖胺-6-磷酸合酶与果糖-6-磷酸盐和UDP-G1CNAc的相互作用（Vol 78，PG 14,2017）
- 作者：Miszkiel Aleksandra;Wojciechowski Marek
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
73.Revealing the molecular interactions of aptamers that specifically bind to the extracellular domain of HER2 cancer biomarker protein: An in silico assessment

机译：揭示特异性结合HER2癌生物标志物蛋白细胞外结构域的适体的分子相互作用：AN SILICO评估
- 作者：Niazi Sarfaraj;Purohit Madhusudan;Sonawani Archana;Niazi Javed H.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Aptamers;
- Cancer therapeutics;
- Cancer diagnostics;
- HER2;
- In silico;
- Docking;
- MD simulations;
- SELEX;
74.An integrated computational approach of molecular dynamics simulations, receptor binding studies and pharmacophore mapping analysis in search of potent inhibitors against tuberculosis

机译：分子动力学模拟的综合计算方法，受体结合研究和药效线映射分析，寻求肺结核强化抑制剂
- 作者：Agarwal Shivangi;Verma Ekta;Kumar Vivek;Lall Namrita;Sau Samaresh;Iyer Arun K.;Kashaw Sushil K.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular dynamics simulation;
- Pharmacophore mapping;
- Molecular docking;
- Epoxide hydrolase;
- Tuberculosis;
75.Identification of COX-2 inhibitors via structure-based virtual screening and molecular dynamics simulation

机译：基于结构的虚拟筛选和分子动力学模拟的Cox-2抑制剂的鉴定
- 作者：Razzaghi-Asl Nima;Mirzayi Sahar;Mahnam Karim;Sepehri Saghi
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- COX-2 inhibitor;
- Virtual screening;
- Molecular dynamic;
- PASS;
- ADMET;
76.Separation of chloroform from a dilute solution using a cyclic peptide nanotube: A molecular dynamics study

机译：使用环状肽纳米管将氯仿与稀溶液分离：分子动力学研究
- 作者：Zhao Xin;Fan Jian Fen;Si Xia Lan;Zhang Ling Ling;Qu Meng Nan
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- MD simulation;
- Chloroform;
- CHCI3/water solution;
- CPNT;
- Adsorption characteristics;
77.Computational protein design and protein-ligand interaction studies for the improvement of organophosphorus degrading potential of Deinococcus radiodurans

机译：计算蛋白质设计和蛋白质 - 配体相互作用研究，用于改善脱碘孢菌素的有机磷降解潜力
- 作者：Manoharan Prabu;Sridhar J.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Organophosphate;
- Mutation;
- Protein design;
- Molecular docking;
- Protein-ligand interaction;
- Library design;
- Ensemble docking;
78.Adsorption behaviors of supercritical Lennard-Jones fluid in slit-like pores

机译：超临界Lennard-Jones流体在狭缝毛孔中的吸附行为
- 作者：Li Yingfeng;Cui Mengqi;Peng Bo;Qin Mingde
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Supercritical;
- Lennard-Jones;
- Adsorption;
- Slit-like pore;
- GCMC simulation;
79.Molecular dynamics simulations suggest changes in electrostatic interactions as a potential mechanism through which serine phosphorylation inhibits DNA polymerase beta activity

机译：分子动力学模拟表明静电相互作用的变化作为丝氨酸磷酸化抑制DNA聚合酶β活性的潜在机制
- 作者：Homouz Dirar;Joyce-Tan Kwee Hong;ShahirShamsir Mohd;Moustafa Ibrahim M.;Idriss Haitham T.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
80.Homology modelling of human divalent metal transporter (DMT): Molecular docking and dynamic simulations for duodenal iron transport

机译：人二价金属转运仪（DMT）的同源造型：十二指肠铁运输的分子对接与动态模拟
- 作者：Anantram Aarti;Janve Madhura;Degani Mariam;Singhal Rekha;Kundaikar Harish
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
81.Diarylcyclopropane hydroxamic acid inhibitors of histone deacetylase 4 designed by combinatorial approach and QM/MM calculations

机译：由组合方法和QM / MM计算设计的组蛋白脱乙酰酶4的二芳基环丙烷抑制剂
- 作者：Kollar Jakub;Frecer Vladimir
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Huntington's disease;
- Histone deacetylases;
- Inhibitors of HDAC4;
- Computer-assisted drug design;
- QM/MM approach;
82.Nucleobases adsorption studies on silicane layer: A first-principles investigation

机译：硅烷层的核碱基吸附研究：一级调查
- 作者：Dharani S.;Nagarajan V;Chandiramouli R.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Silicane;
- Adsorption;
- Nucleobases;
- Physisorption;
- DNA;
- Sequence;
83.Adiabatic and constant volume decomposition process of condensed phase delta-1,3,5,7-tetranitro-1,3,5,7-tetrazocane at high temperatures: Quantum molecular dynamics simulations

机译：高温冷凝相δ-1,3,5,7-四氮烷基的绝热和恒定体积分解过程：量子分子动力学模拟
- 作者：Xiang Dong;Zhu Weihua
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Quantum molecular dynamics simulations;
- delta-HMX;
- Decomposition;
- High temperature;
84.Computer simulation for the study of the liquid chromatographic separation of explosive molecules

机译：爆炸分子液相色谱分离研究的计算机仿真
- 作者：Liu Chuan-Wen;Kuo Bing-Cheng;Liu Min-Hsien;Huang Yu-Ren;Chen Cheng-Lung
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Molecular simulation;
- Liquid chromatography;
- Explosives;
85.Proposing novel TNF alpha direct inhibitor Scaffolds using fragment-docking based e-pharmacophore modeling and binary QSAR-based virtual screening protocols pipeline

机译：使用基于片段对接的电子药物化学建模和基于二元QSAR的虚拟筛选协议管道的提出新型TNFα直接抑制剂支架
- 作者：Zaka Mehreen;Abbasi Bilal Haider;Durdagi Serdar
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
86.Introducing nano-particle-type properties of Ti-n (n=2-6) clusters

机译：引入Ti-N（n = 2-6）簇的纳米粒子型性能
- 作者：Pakiari Ali H.;Salarhaji M.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Titanium cluster;
- DFT calibration;
- Hardness;
- Nano-particle-type property;
- Catalyst;
- Conductivity;
87.Theoretical study for anisotropic responses of the condensed-phase RDX under shock loadings

机译：抗冲击率凝结相RDX各向异性响应的理论研究
- 作者：Bai Zi-Qiu;Dai Bo;Chang Jing;Wang Jun;Ge Ni-Na
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- MSST;
- RDX;
- Sensitive;
- Shock;
88.Concentration dependent adsorption of aromatic organic compounds by SWCNTs: Quantum-mechanical descriptors for nano-toxicological studies of biomolecules and agrochemicals

机译：SWCNTs浓度依赖性吸附芳族有机化合物：量子机械描述符，用于生物分子和农用化学品的纳米毒理学研究
- 作者：Lata Suman;Vikas
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Carbon nanotubes;
- Sorption;
- Modelling;
- Hartree-Fock method;
- Density functional theory;
89.Computational drug repurposing to predict approved and novel drug-disease associations

机译：预测批准和新型毒性疾病协会的计算药物重新估算
- 作者：Khalid Zoya;Sezerman Osman Ugur
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
90.Novel fluorescent antifolates that target folate receptors alpha and beta: Molecular dynamics and density functional theory study

机译：靶叶酸受体α和β的新型荧光防雾：分子动力学和密度功能理论研究
- 作者：Wang Cuihong;Jiang Yue;Zhang Meiling;Fei Xuening;Gu Yingchun
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Novel fluorescent antifolate;
- Folate receptor;
- Binding affinity;
- Molecular dynamics;
- Molecular docking;
91.Hybrid DFT study on non-covalent interactions and their influence on pK(a)'s of magnesium-carboxylate complexes

机译：非共价相互作用的杂交DFT研究及其对羧酸镁 - 羧酸镁复合物的影响及影响
- 作者：Kavitha Subramaniam;Deepa Palanisamy;Karthika Mylsamy;Kanakaraju Ramasamy
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Solvation;
- SMD;
- pK(a);
- ELF;
- AIM;
92.Quantitative structure-activity relationship of the thymidylate synthase inhibitors of Mus musculus in the series of quinazolin-4-one and quinazolin-4-imine derivatives

机译：喹唑啉-4-单和喹唑啉-4亚胺衍生物系列中紫癜合成酶抑制剂的定量结构 - 活性关系
- 作者：Khairullina Veronika R.;Gimadieva Alfiya R.;Gerchikov Anatoly Ya;Mustafin Akhat G.;Zarudii Felix S.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
93.On the misincorporation of nucleotides opposite mutagenic cyclic 1,N-2-propanoguanine: A computational investigation

机译：关于致突变性循环1的核苷酸的MIRINCORATION，N-2-PHARANOGUANE：计算调查
- 作者：Srinivasadesikan V;Chen Ya-Chi;Lee Shyi-Long
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
94.Computational electrochemistry of a novel ferrocene derivative

机译：新型二茂铁衍生物的计算电化学
- 作者：Ghiami-Shomami Ali;Ghalami-Choobar Bahram;Shigeta Yasuteru
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Ferrocene derivative;
- Redox potential;
- DFT;
- Solvation model;
- Cavity model;
95.Theoretical study on crystal morphologies of 1,1-diamino-2,2-dinitroethene in solvents: Modified attachment energy model and occupancy model

机译：溶剂中1,1氨基-2,2-二硝基乙烯的晶体形态学的理论研究：改性附着能量模型和占用模型
- 作者：Liu Ning;Zhou Cheng;Wu Zongkai;Lu Xianming;Wang Bozhou;Wang Wenliang
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
96.A comparative DFT study on single-atom catalysis of CO oxidation over Al- and P-embedded hexagonal boron-nitride nanosheets

机译：对Al-和P嵌入六边形硼 - 氮化物纳米液相同的单原子催化的比较DFT研究
- 作者：Esrafili Mehdi D.;Asadollahi Soheila
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- CO oxidation;
- Boron nitride nanosheet;
- Eley-Rideal (ER) mechanism;
- Langmuir-Hinshelwood (LH) mechanism;
- Graphene;
97.Investigating the molecular mechanism of staphylococcal DNA gyrase inhibitors: A combined ligand-based and structure-based resources pipeline

机译：研究葡萄球菌DNA乙酶抑制剂的分子机制：基于组合的基于配体和基于结构的资源管道
- 作者：Durdagi Serdar;ul Qamar Muhammad Tahir;Salmas Ramin Ekhteiari;Tariq Quratulain;Anwar Farooq;Ashfaq Usman Ali
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
98.Structural analysis of the woodland strawberry COI1-JAZ1 co-receptor for the plant hormone jasmonoyl-isoleucine

机译：植物激素Jasmonoyl-isoleudine的林地草莓Co1-Jaz1共同受体的结构分析
- 作者：Valenzuela-Riffo Felipe;Garrido-Bigotes Adrian;Figueroa Pablo M.;Morales-Quintana Luis;Figueroa Carlos R.
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
99.G-score: A function to solve the puzzle of modeling the protonation states of beta-secretase binding pocket

机译：G-Score：解决β-分泌酶结合口袋的质子化状态建模难题的功能
- 作者：Gueto-Tettay Carlos;Martinez-Consuegra Alejandro;Pelaez-Bedoya Luis;Carlos Drosos-Ramirez Juan
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- G-score;
- Population density;
- Molecular dynamics;
- GROMACS;
- BACE1;
- Reduced amide;
- Tertiary carbinamine;
- Hydroxyethylamine;
- Protonation state;
- Alzheimer;
- TMoLiC;
100.The variation of mitochondrial NADH dehydrogenase subunit 4 (mtND4) and molecular dynamics simulation of SNPs among Iranian women with breast cancer

机译：乳腺癌中伊朗女性中SNP的线粒体纳达希脱氢酶亚基4（MTND4）的变异及分子动力学模拟
- 作者：Arezi Parastoo;Rezvani Zahra
- 期刊名称：《Journal of molecular graphics & modelling》 | 2018年第2018期
- Breast cancer;
- mtND4;
- Iran;
- Genetic changes;
- Protein structure change;

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