日期 影响因子
日期:
2020 年 — 2026 年
2020
2021
2022
2023
2024
2025
2026
影响因子:
–

Improving pK(a) Predictions with Reparameterized Force Fields and Free Energy Calculations

利用重新参数化的力场和自由能计算改进 pK(a) 预测

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.5c00031
Wilson, Carter J; Gapsys, Vytautas; de Groot, Bert L
发表日期：2025
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Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy

量化结构质量对预测结合自由能准确性的影响

期刊:Journal of Chemical Information and Modeling
影响因子:5.3
doi:10.1021/acs.jcim.5c00947
Behera, Sudarshan; Hahn, David F; Wilson, Carter J; Marsili, Simone; Tresadern, Gary; Gapsys, Vytautas; de Groot, Bert L
发表日期：2025
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Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding

前瞻性评估基于结构的模拟揭示了其预测激酶突变对抑制剂结合影响的能力

期刊:Journal of Physical Chemistry B
影响因子:2.9
doi:10.1021/acs.jpcb.4c07794
Singh, Sukrit; Gapsys, Vytautas; Aldeghi, Matteo; Schaller, David; Rangwala, Aziz M; White, Jessica B; Bluck, Joseph P; Scheen, Jenke; Glass, William G; Guo, Jiaye; Hayat, Sikander; de Groot, Bert L; Volkamer, Andrea; Christ, Clara D; Seeliger, Markus A; Chodera, John D
信号转导
发表日期：2025
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Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding

对基于结构的模拟的前瞻性评估表明，它们能够预测激酶突变对抑制剂结合的影响。

期刊:
影响因子:
doi:10.1101/2024.11.15.623861
Singh, Sukrit; Gapsys, Vytautas; Aldeghi, Matteo; Schaller, David; Rangwala, Aziz M; White, Jessica B; Bluck, Joseph P; Scheen, Jenke; Glass, William G; Guo, Jiaye; Hayat, Sikander; de Groot, Bert L; Volkamer, Andrea; Christ, Clara D; Seeliger, Markus A; Chodera, John D
信号转导
发表日期：2025
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Guidelines for Free-Energy Calculations Involving Charge Changes

涉及电荷变化的自由能计算指南

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00757
Petrov, Drazen; Perthold, Jan Walther; Oostenbrink, Chris; de Groot, Bert L; Gapsys, Vytautas
发表日期：2024
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Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field

Open Force Field 2.0.0 的开发和基准测试：Sage 小分子力场

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00039
Boothroyd, Simon; Behara, Pavan Kumar; Madin, Owen C; Hahn, David F; Jang, Hyesu; Gapsys, Vytautas; Wagner, Jeffrey R; Horton, Joshua T; Dotson, David L; Thompson, Matthew W; Maat, Jessica; Gokey, Trevor; Wang, Lee-Ping; Cole, Daniel J; Gilson, Michael K; Chodera, John D; Bayly, Christopher I; Shirts, Michael R; Mobley, David L
发表日期：2023
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Broadening the Scope of Binding Free Energy Calculations Using a Separated Topologies Approach

利用分离拓扑方法拓宽结合自由能计算的范围

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00282
Baumann, Hannah M; Dybeck, Eric; McClendon, Christopher L; Pickard, Frank C 4th; Gapsys, Vytautas; Pérez-Benito, Laura; Hahn, David F; Tresadern, Gary; Mathiowetz, Alan M; Mobley, David L
发表日期：2023
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Accurately Predicting Protein pK(a) Values Using Nonequilibrium Alchemy

利用非平衡炼金术精确预测蛋白质 pK(a) 值

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.3c00721
Wilson, Carter J; Karttunen, Mikko; de Groot, Bert L; Gapsys, Vytautas
发表日期：2023
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A litmus test for classifying recognition mechanisms of transiently binding proteins

用于对瞬时结合蛋白的识别机制进行分类的试金石

期刊:Nature Communications
影响因子:15.7
doi:10.1038/s41467-022-31374-5
Chakrabarti, Kalyan S; Olsson, Simon; Pratihar, Supriya; Giller, Karin; Overkamp, Kerstin; Lee, Ko On; Gapsys, Vytautas; Ryu, Kyoung-Seok; de Groot, Bert L; Noé, Frank; Becker, Stefan; Lee, Donghan; Weikl, Thomas R; Griesinger, Christian
发表日期：2022
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Chemical Space Exploration with Active Learning and Alchemical Free Energies

利用主动学习和炼金术自由能进行化学空间探索

期刊:Journal of Chemical Theory and Computation
影响因子:5.5
doi:10.1021/acs.jctc.2c00752
Khalak, Yuriy; Tresadern, Gary; Hahn, David F; de Groot, Bert L; Gapsys, Vytautas
发表日期：2022
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