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Free energy calculations for theophylline binding to an RNA aptamer: comparison of MMPBSA and thermodynamic integration methods

机译：茶碱与RNA适体结合的自由能计算：MMPBSA和热力学整合方法的比较

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Irwin D. Kuntz; Peter A. Kollman;
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年度 2008
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1. Free energy calculations for theophylline binding to an RNA aptamer: MM-PBSA and comparison of thermodynamic integration methods [J] . Gouda H., Kuntz ID., Case DA., Biopolymers: Original Research on Biomolecules and Biomolecular Assemblies . 2003,第1期

机译：茶碱与RNA适体结合的自由能计算：MM-PBSA和热力学整合方法的比较
2. Binding Free Energy Calculations for Theophylline/Caffeine to RNA Aptamer [J] . Yoshiaki TANIDA, Takashi MITSUI, Azuma MATSUURA Journal of computer chemistry . 2014,第3期

机译：茶碱/咖啡因与RNA适体的结合自由能计算
3. Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values [J] . Tanida Y, Ito MS, Fujitani H Chemical Physics: A Journal Devoted to Experimental and Theoretical Research Involving Problems of Both a Chemical and Physical Nature . 2007,第1a3期

机译：使用非平衡功值计算茶碱及其类似物与RNA适体结合的绝对自由能
4. CALCULATION OF PROTEIN-LIGAND BINDING FREE ENERGYUSING SMOOTH REACTION PATH GENERATION (SRPG) METHOD;A COMPARISON OF THE EXPLICIT WATER MODEL, GB/SA MODELAND DOCKING SCORE FUNCTION [C] . DAISUKE MITOMO, YOSHIFUMI FUKUNISHI, JUNICHI HIGO, International Conference on Genome Informatics . 2009

机译：蛋白质 - 配体结合的可自由诱导光滑反应径生成（SRPG）方法的计算;明确水模型的比较，GB / SA Model和对接得分函数
5. Towards the prediction of protein-ligand binding affinities: A new class of methods for free energy calculations. [D] . Luo, Rui. 1998

机译：迈向蛋白质-配体结合亲和力的预测：一类用于自由能计算的新方法。
6. Binding free energy calculation with QM/MM hybrid methods for Abl-Kinase inhibitor [O] . Kshatresh Dutta Dubey, Rajendra Prasad Ojha 2011

机译：使用QM / MM混合方法计算Abl激酶抑制剂的结合自由能
7. Calculation of absolute free energy of binding for theophylline and its analogs to RNA aptamer using nonequilibrium work values [O] . Tanida, Yoshiaki, Ito, Masakatsu, Fujitani, Hideaki 2007

机译：茶碱及其结合的绝对自由能计算使用非平衡工作值的RNa适体类似物

Free energy calculations for theophylline binding to an RNA aptamer: comparison of MMPBSA and thermodynamic integration methods

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