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Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

机译：具有对接，MM / GBSA，QM / MM和自由能模拟的D3R Grand Challenge 2015中HSP90的结合亲和力预测

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1. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations [J] . Ignjatovic Majda Misini, Caldararu Octav, Dong Geng, Journal of Computer-Aided Molecular Design . 2016,第9期

机译：具有对接，MM / GBSA，QM / MM和自由能模拟的D3R Grand Challenge 2015中HSP90的结合亲和力预测
2. Comparison of affinity ranking using AutoDock-GPU and MM-GBSA scores for BACE-1 inhibitors in the D3R Grand Challenge 4 [J] . El Khoury Lea, Santos-Martins Diogo, Sasmal Sukanya, Journal of Computer-Aided Molecular Design . 2019,第12期

机译：使用Autodock-GPU和BACE-1抑制剂的MM-GBSA分数在D3R大挑战4中进行亲和力等级的比较4
3. Improving binding mode and binding affinity predictions of docking by ligand-based search of protein conformations: evaluation in D3R grand challenge 2015 [J] . Xu Xianjin, Yan Chengfei, Zou Xiaoqin Journal of Computer-Aided Molecular Design . 2017,第8期

机译：通过基于配体的蛋白质构象搜索改进结合模式和对接的结合亲和力预测：D3R大挑战2015年评估
4. Molecular Dynamics Simulations of Ligand Recognition upon Binding Antithrombin: A MM/GBSA Approach [C] . Xiaohua Zhang, Horacio Perez-Sanchez, Felice C. Lightstone International Conference on Bioinformatics and Biomedical Engineering . 2015

机译：结合抗凝血酶的配体识别的分子动力学模拟：MM / GBSA方法
5. Understanding Tetracycline Structure's Role in Promoting Anti-Inflammatory Response Using Atomistic Simulations, Docking Analysis and Creative Synthesis [D] . Mane, Tejus. 2017

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6. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking MM/GBSA QM/MM and free-energy simulations [O] . Majda Misini Ignjatović, Octav Caldararu, Geng Dong, -1

机译：具有对接MM / GBSAQM / MM和自由能模拟的D3R Grand Challenge 2015中HSP90的结合亲和力预测
7. Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations [O] . Misini Ignjatović, Majda, Caldararu, Octav, Dong, Geng, 2016

机译：2015年D3R大挑战中Hsp90的结合亲和力预测，包括对接，mm / GBsa，Qm / mm和自由能模拟

Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

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