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E

Edward Harder

schrodinger, inc.

32H指数
54论文数
1.3W被引数
收录论文 30
发表时间
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Accurate Hydration Free Energy Calculations for Diverse Organic Molecules With a Machine Learning Force Field使用机器学习力场对多种有机分子进行精确的溶剂化自由能计算
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-01
err0
PREAI
errXie, Xiaowei; Weber, John L.; Svensson, Mats; Johnston, Ryne C.; Harder, Edward D.; Jacobson, Leif D.
err分享
err收藏
Accurate Physics-Based Prediction of Binding Affinities of RNA- and DNA-Targeting Ligands
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-01-30
err0
PREAI
errAbramyan, Ara M.; Bochicchio, Anna; Wu, Chuanjie; Damm, Wolfgang; Langley, David R.; Shivakumar, Devleena; Lupyan, Dmitry; Wang, Lingle; Harder, Edward; Oloo, Eliud O.
err分享
err收藏
A Method for Treating Significant Conformational Changes in Alchemical Free Energy Simulations of Protein-Ligand Binding
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-27
err1
PREAI
errLiao, Junzhuo; Sergeeva, Alina P.; Harder, Edward D.; Wang, Lingle; Sampson, Jared M.; Honig, Barry; Friesner, Richard A.
err分享
err收藏
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations严格的蛋白质-配体结合自由能计算的最大和当前准确性
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2023-10-14
err38
errOAAI
errRoss, Gregory A.; Lu, Chao; Scarabelli, Guido; Albanese, Steven K.; Houang, Evelyne; Abel, Robert; Harder, Edward D.; Wang, Lingle
err分享
err收藏
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-11-16
err14
PREAI
errCoskun, Dilek; Chen, Wei; Clark, Anthony J.; Lu, Chao; Harder, Edward D.; Wang, Lingle; Friesner, Richard A.; Miller, Edward B.
err分享
err收藏
Transferable Neural Network Potential Energy Surfaces for Closed-Shell Organic Molecules: Extension to Ions闭壳有机分子的可转移神经网络势能表面: 扩展到离子
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-03-15
err34
PREAI
errJacobson, Leif D.; Stevenson, James M.; Ramezanghorbani, Farhad; Ghoreishi, Delaram; Leswing, Karl; Harder, Edward D.; Abel, Robert
err分享
err收藏
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical SpaceOPLS4: 在具有挑战性的化学空间体制上提高力场精度
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-06-07
err918
PREAI
errLu, Chao; Wu, Chuanjie; Ghoreishi, Delaram; Chen, Wei; Wang, Lingle; Damm, Wolfgang; Ross, Gregory A.; Dahlgren, Markus K.; Russell, Ellery; Von Bargen, Christopher D.; Abel, Robert; Friesner, Richard A.; Harder, Edward D.
err分享
err收藏
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-09-21
err58
errOAAI
errRoss, Gregory A.; Russell, Ellery; Deng, Yuqing; Lu, Chao; Harder, Edward D.; Abel, Robert; Wang, Lingle
err分享
err收藏
Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-09-10
err9
PREAI
errDajnowicz, Steven; Ghoreishi, Delaram; Modugula, Kalyan; Damm, Wolfgang; Harder, Edward D.; Abel, Robert; Wang, Lingle; Yu, Haoyu S.
err分享
err收藏
Toward Atomistic Modeling of Irreversible Covalent Inhibitor Binding Kinetics
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2019-08-19
err27
PREAI
errYu, Haoyu S.; Gao, Cen; Lupyan, Dmitry; Wu, Yujie; Kimura, Takayuki; Wu, Chuanjie; Jacobson, Leif; Harder, Edward; Abel, Robert; Wang, Lingle
err分享
err收藏
OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-02-15
err836
errOAAI
errRoos, Katarina; Wu, Chuanjie; Damm, Wolfgang; Reboul, Mark; Stevenson, James M.; Lu, Chao; Dahlgren, Markus K.; Mondal, Sayan; Chen, Wei; Wang, Lingle; Abel, Robert; Friesner, Richard A.; Harder, Edward D.
err分享
err收藏
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2018-04-06
err50
errOAAI
errLin, Fang-Yu; Lopes, Pedro E. M.; Harder, Edward; Roux, Benoit; MacKerell, Alexander D., Jr.
err分享
err收藏
High Energy Density in Azobenzene-based Materials for Photo-Thermal Batteries via Controlled Polymer Architecture and Polymer-Solvent Interactions
errSCIENTIFIC REPORTS
IF3.9
err2017-12-19
err32
errOAAI
errJeong, Seung Pyo; Renna, Lawrence A.; Boyle, Connor J.; Kwak, Hyunwook S.; Harder, Edward; Damm, Wolfgang; Venkataraman, Dhandapani
err分享
err收藏
Advancing Drug Discovery through Enhanced Free Energy Calculations
errACCOUNTS OF CHEMICAL RESEARCH
IF17.7
err2017-07-05
err228
PREAI
errAbel, Robert; Wang, Lingle; Harder, Edward D.; Berne, B. J.; Friesner, Richard A.
err分享
err收藏
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
errACS OMEGA
IF4.3
err2016-08-30
err108
errOAAI
errLenselink, Eelke B.; Louvel, Julien; Forti, Anna F.; van Veldhoven, Jacobus P. D.; de Vries, Henk; Mulder-Krieger, Thea; McRobb, Fiona M.; Negri, Ana; Goose, Joseph; Abel, Robert; van Vlijmen, Herman W. T.; Wang, Lingle; Harder, Edward; Sherman, Woody; IJzerman, Adriaan P.; Beuming, Thijs
err分享
err收藏
OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and ProteinsOPLS3: 广泛覆盖药物小分子和蛋白质的力场
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-12-01
err2.5K
PREAI
errHarder, Edward; Damm, Wolfgang; Maple, Jon; Wu, Chuanjie; Reboul, Mark; Xiang, Jin Yu; Wang, Lingle; Lupyan, Dmitry; Dahlgren, Markus K.; Knight, Jennifer L.; Kaus, Joseph W.; Cerutti, David S.; Krilov, Goran; Jorgensen, William L.; Abel, Robert; Friesner, Richard A.
err分享
err收藏
How To Deal with Multiple Binding Poses in Alchemical Relative Protein-Ligand Binding Free Energy Calculations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2015-05-21
err55
errOAAI
errKaus, Joseph W.; Harder, Edward; Lin, Teng; Abel, Robert; McCammon, J. Andrew; Wang, Lingle
err分享
err收藏
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2014-06-26
err375
PREAI
errZhu, Kai; Bonelli, Kenneth W.; Greenwood, Jeremy R.; Day, Tyler; Abel, Robert; Farid, Ramy S.; Harder, Edward
err分享
err收藏
Ion Channel Simulation with Explicit Solvent and Lipid Membrane Based on the Drude Polarizable Force Field
errBIOPHYSICAL JOURNAL
IF3.1
err2014-01-01
err0
errOAAI
errRoux, Benoit; Li, Hui; Chowdhary, Janamejaya; Harder, Edward; Lopes, Pedro E. M.; Huang, Lei; MacKerell, Alexander D., Jr.
err分享
err收藏
Improving the Prediction of Absolute Solvation Free Energies Using the Next Generation OPLS Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2012-07-09
err282
PREAI
errShivakumar, Devleena; Harder, Edward; Damm, Wolfgang; Friesner, Richard A.; Sherman, Woody
err分享
err收藏

研究方向

暂时未获取到该数据
合作学者
合作期刊
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J. Andrew McCammon
H 指数: 134 · 论文数: 1.1K
B
Benoı̂t Roux
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B
Barry Honig
H 指数: 120 · 论文数: 471
W
William L. Jorgensen
H 指数: 120 · 论文数: 781
A
Alexander D. MacKerell
H 指数: 107 · 论文数: 771
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