logo
科言猫学术研究的AI总结
language
手机端手机端
  • Phone Feature微信小程序
简体中文简体中文
notice消息通知
博客博客
delete
arrow
返回
J

John D. Chodera

memorial sloan kettering cancer center

68H指数
340论文数
2.6W被引数
收录论文 112
发表时间
logo
Linking Biochemical and Cellular Efficacy of MERS Coronavirus Main Protease Inhibitors连接MERS冠状病毒主要蛋白酶抑制剂的生化与细胞效力
errACS Pharmacology & Translational Science
IF3.7
err2026-06-24
err0
errOAAI
errVan N. T. La; Noa Lahav; Moshe Goldsmith; Mario Rodriguez; Randy Diaz-Tapia; Rebecca Pearl; Briana McGovern; Jared Benjamin; Haim Barr; Kris M. White; Lulu Kang; John D. Chodera; David D. L. Minh
err分享
err收藏
Mapping the avoid-ome: a systematic open-science approach to predictive ADMET绘制规避组：一种系统性的开放科学方法用于预测ADMET
errNature Communications
IF15.7
err2026-05-25
err0
errOAAI
errJames S. Fraser; Steven Edgar; L. Naomi Handly; Sriram Kosuri; John D. Chodera; Mark Murcko; W. Patrick Walters
err分享
err收藏
Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE利用OpenFE进行药物发现中结合自由能计算的大规模协作评估
errJournal of Chemical Information and Modeling
IF5.3
err2026-05-21
err0
PREAI
errHannah M. Baumann; Joshua T. Horton; Michael M. Henry; Alyssa Travitz; Benjamin Ries; Richard J. Gowers; David W. H. Swenson; Iván Pulido; Dominic Rufa; David L. Dotson; Nupur Bansal; Joseph P. Bluck; Howard Broughton; Kira A. Campbell; Lili Cao; Benedikt Frieg; Vytautas Gapsys; Hendrik Göddeke; Marco Klähn; Sirish Kaushik Lakkaraju; Stephanie M. Linker; Thomas Löhr; Aniket Magarkar; Sergio Pérez-Conesa; Hans E. Purkey; Hayk Saribekyan; Jenke Scheen; Christina E. M. Schindler; Thomas Steinbrecher; Chaya D. Stern; Patricia Suriana; William C. Swope; Gary Tresadern; Lev Tsidilkovski; Binqing Wei; Alexander H. Williams; Yao Wu; Ivy Zhang; John D. Chodera; James R. B. Eastwood; David L. Mobley; Irfan Alibay
err分享
err收藏
Developing and Benchmarking Sage 2.3.0 with the AshGC Neural Network Charge Model开发与基准测试Sage 2.3.0及其AshGC神经网络电荷模型
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errLily Wang; Irfan Alibay; Pavan Kumar Behara; Simon Boothroyd; Chapin E. Cavender; Joshua T. Horton; Alexandra R. McIsaac; Ashley Mitchell; Barbara Morales; Matthew W. Thompson; Jeffrey R. Wagner; Brent R. Westbrook; Christopher I. Bayly; John D. Chodera; Daniel J. Cole; James R. B. Eastwood; Michael R. Shirts; David L. Mobley
err分享
err收藏
Redefining druggable targets with artificial intelligence利用人工智能重新定义可成药性靶点
errNature Biotechnology
IF41.7
err2025-08-19
err0
PREAI
errKaren Akinsanya; Mohammed AlQuraishi; Ann Boija; John Chodera; Anna Cichońska; Marzyeh Ghassemi; Martha Head; Wengong Jin; Warren A. Kibbe; Nevan Krogan; Michael V. LeVine; John Moult; Lynda Stuart; Georgia Tourassi; James Zou; Regina Barzilay; Olivier Elemento
err分享
err收藏
The Need for Continuing Blinded Pose- and Activity Prediction Benchmarks
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-14
err0
PREAI
errKramer, Christian; Chodera, John; Damm-Ganamet, Kelly L.; Gilson, Michael K.; Guenther, Judith; Lessel, Uta; Lewis, Richard A.; Mobley, David; Nittinger, Eva; Pecina, Adam; Schapira, Matthieu; Walters, W. Patrick
err分享
err收藏
Benchmarking Cross-Docking Strategies in Kinase Drug Discovery
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-11-19
err0
errOAAI
errSchaller, David A.; Christ, Clara D.; Chodera, John D.; Volkamer, Andrea
err分享
err收藏
Nutmeg and SPICE: Models and Data for Biomolecular Machine Learning肉豆蔻和香料: 生物分子机器学习的模型和数据
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-25
err2
PREAI
errEastman, Peter; Pritchard, Benjamin P.; Chodera, John D.; Markland, Thomas E.
err分享
err收藏
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials使用神经网络电位增强蛋白质-配体结合亲和力预测
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-20
err12
errOAAI
errZariquiey, Francesc Sabanes; Galvelis, Raimondas; Gallicchio, Emilio; Chodera, John D.; Markland, Thomas E.; De Fabritiis, Gianni
err分享
err收藏
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex (vol 15, pg 4863-4882, 2023)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-02
err0
PREAI
errZhang, Ivy; Rufa, Dominic A.; Pulido, Ivan; Henry, Michael M.; Rosen, Laura E.; Hauser, Kevin; Singh, Sukrit; Chodera, John D.
err分享
err收藏
Machine-learned molecular mechanics force fields from large-scale quantum chemical data
errCHEMICAL SCIENCE
IF7.4
err2024-01-01
err2
errOAAI
errTakaba, Kenichiro; Friedman, Anika J.; Cavender, Chapin E.; Behara, Pavan Kumar; Pulido, Ivan; Henry, Michael M.; MacDermott-Opeskin, Hugo; Iacovella, Christopher R.; Nagle, Arnav M.; Payne, Alexander Matthew; Shirts, Michael R.; Mobley, David L.; Chodera, John D.; Wang, Yuanqing
err分享
err收藏
Death by a thousand cuts through kinase inhibitor combinations that maximize selectivity and enable rational multitargeting
errELIFE
IF0
err2023-12-04
err1
errOAAI
errOuthwaite, Ian R.; Singh, Sukrit; Berger, Benedict-Tilman; Knapp, Stefan; Chodera, John D.; Seeliger, Markus A.
err分享
err收藏
NNP/MM: Accelerating Molecular Dynamics Simulations with Machine Learning Potentials and Molecular Mechanics
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-09-11
err30
errOAAI
errGalvelis, Raimondas; Varela-Rial, Alejandro; Doerr, Stefan; Fino, Roberto; Eastman, Peter; Markland, Thomas E.; Chodera, John D.; De Fabritiis, Gianni
err分享
err收藏
Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-07-14
err7
errOAAI
errZhang, Ivy; Rufa, Dominic A.; Pulido, Ivan; Henry, Michael M.; Rosen, Laura E.; Hauser, Kevin; Singh, Sukrit; Chodera, John D.
err分享
err收藏
Development and Benchmarking of Open Force Field 2.0.0: The Sage Small Molecule Force Field开放力场2.0.0的开发和基准测试: Sage小分子力场
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-05-11
err76
errOAAI
errBoothroyd, 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.
err分享
err收藏
Turning high-throughput structural biology into predictive inhibitor design
errPROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
IF9.1
err2023-03-06
err8
errOAAI
errSaar, Kadi L.; McCorkindale, William; Fearon, Daren; Boby, Melissa; Barr, Haim; Ben-Shmuel, Amir; London, Nir; von Delft, Frank; Chodera, John D.; Lee, Alpha A.; COVID Moonshot, Alpha A.
err分享
err收藏
Open Force Field BespokeFit: Automating Bespoke Torsion Parametrization at Scale
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-09
err28
errOAAI
errHorton, Joshua T.; Boothroyd, Simon; Wagner, Jeffrey; Mitchell, Joshua A.; Gokey, Trevor; Dotson, David L.; Behara, Pavan Kumar; Ramaswamy, Venkata Krishnan; Mackey, Mark; Chodera, John D.; Anwar, Jamshed; Mobley, David L.; Cole, Daniel J.
err分享
err收藏
Improving Force Field Accuracy by Training against Condensed-Phase Mixture Properties
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-05-09
err14
errOAAI
errBoothroyd, Simon; Madin, Owen C.; Mobley, David L.; Wang, Lee-Ping; Chodera, John D.; Shirts, Michael R.
err分享
err收藏
Open Force Field Evaluator: An Automated, Efficient, and Scalable Framework for the Estimation of Physical Properties from Molecular Simulation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2022-05-04
err22
errOAAI
errBoothroyd, Simon; Wang, Lee-Ping; Mobley, David L.; Chodera, John D.; Shirts, Michael R.
err分享
err收藏
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction
errJOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
IF3.1
err2022-04-15
err15
errOAAI
errGrosjean, Harold; Isik, Mehtap; Aimon, Anthony; Mobley, David; Chodera, John; von Delft, Frank; Biggin, Philip C.
err分享
err收藏

研究方向

暂无研究方向
合作学者
合作期刊
C
Craig B. Thompson
H 指数: 206 · 论文数: 767
Y
Yoshua Bengio
H 指数: 183 · 论文数: 1.3K
S
Scott W. Lowe
H 指数: 156 · 论文数: 977
J
Jorge S. Reis‐Filho
H 指数: 153 · 论文数: 1.5K
N
Nathanael S. Gray
H 指数: 145 · 论文数: 1.5K
查看更多