Advancing drug discovery with free energy calculations

被引：0

作者：

Abel, Robert ^{[1
]}

Wang, Lingle ^{[1
]}

Bhat, Sathesh ^{[1
]}

Mondal, Sayan ^{[1
]}

Knight, Jennifer ^{[1
]}

Konze, Kyle ^{[1
]}

Clark, Anthony ^{[1
]}

机构：

[1] Schrodinger, New York, NY USA

来源：

ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY | 2018年 / 255卷

关键词：

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

194

引用

页数：1

共 50 条

[1] Advancing Drug Discovery through Enhanced Free Energy Calculations
Abel, Robert
Wang, Lingle
Harder, Edward D.
Berne, B. J.
Friesner, Richard A.
[J]. ACCOUNTS OF CHEMICAL RESEARCH, 2017, 50 (07) : 1625 - 1632
[2] Free energy calculations in drug discovery
Abel, Robert
Lin, Teng
Kim, Byungchan
Wang, Lingle
Mondal, Sayan
Deng, Yuqing
Knight, Jennifer
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 250
[3] Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
Dajnowicz, Steven
Ghoreishi, Delaram
Modugula, Kalyan
Damm, Wolfgang
Harder, Edward D.
Abel, Robert
Wang, Lingle
Yu, Haoyu S.
[J]. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020, 16 (11) : 6926 - 6937
[4] Advancing drug discovery with accurate and reliable protein-ligand binding free energy calculations
Wang, Lingle
Chen, Wei
Ross, Gregory
Cui, Di
Harder, Ed
Abel, Robert
[J]. BIOPHYSICAL JOURNAL, 2023, 122 (03) : 325A - 326A
[5] Perspective: Alchemical free energy calculations for drug discovery
Mobley, David L.
Klimovich, Pavel V.
[J]. JOURNAL OF CHEMICAL PHYSICS, 2012, 137 (23):
[6] Diverse applications of free energy calculations in drug discovery
Sherman, Woody
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251
[7] Enhanced sampling, free energy calculations, and drug discovery
Wang, Lingle
Harder, Ed
Abel, Robert
Wu, Yujie
Deng, Yuqing
Kaus, Joe
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2019, 257
[8] Recent Developments in Free Energy Calculations for Drug Discovery
King, Edward
Aitchison, Erick
Li, Han
Luo, Ray
[J]. FRONTIERS IN MOLECULAR BIOSCIENCES, 2021, 8
[9] Accelerating drug discovery: the role of free energy calculations
Abel, Robert
Friesner, Richard
Farid, Ramy
Lin, Teng
Frye, Leah
Knight, Jennifer
Krilov, Goran
Wang, Lingle
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2015, 249
[10] Relative binding free energy calculations to accelerate drug discovery
Sherman, Woody
[J]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 252

← 1 2 3 4 5 →