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J

Jeffrey Wagner

open molecular software foundation

17H指数
67论文数
1.6K被引数
收录论文 19
发表时间
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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
Parameterization of General Organic Polymers within the Open Force Field Framework
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2024-02-02
err2
PREAI
errDavel, Connor M.; Bernat, Timotej; Wagner, Jeffrey R.; Shirts, Michael R.
err分享
err收藏
Tuning Potential Functions to Host-Guest Binding Data
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-26
err4
PREAI
errSetiadi, Jeffry; Boothroyd, Simon; Slochower, David R.; Dotson, David L.; Thompson, Matthew W.; Wagner, Jeffrey R.; Wang, Lee-Ping; Gilson, Michael K.
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
Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-11-26
err13
errOAAI
errD'Amore, Lorenzo; Hahn, David F.; Dotson, David L.; Horton, Joshua T.; Anwar, Jamshed; Craig, Ian; Fox, Thomas; Gobbi, Alberto; Lakkaraju, Sirish Kaushik; Lucas, Xavier; Meier, Katharina; Mobley, David L.; Narayanan, Arjun; Schindler, Christina E. M.; Swope, William C.; in't Veld, Pieter J.; Wagner, Jeffrey; Xue, Bai; Tresadern, Gary
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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
Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs量子化学通用驱动程序和数据库 (QCDB) 和量子化学引擎 (QCEngine): 计算化学程序之间的自动化和互操作性
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-11-22
err29
errOAAI
errSmith, Daniel G. A.; Lolinco, Annabelle T.; Glick, Zachary L.; Lee, Jiyoung; Alenaizan, Asem; Barnes, Taylor A.; Borca, Carlos H.; Di Remigio, Roberto; Dotson, David L.; Ehlert, Sebastian; Heide, Alexander G.; Herbst, Michael F.; Hermann, Jan; Hicks, Colton B.; Horton, Joshua T.; Hurtado, Adrian G.; Kraus, Peter; Kruse, Holger; Lee, Sebastian J. R.; Misiewicz, Jonathon P.; Naden, Levi N.; Ramezanghorbani, Farhad; Scheurer, Maximilian; Schriber, Jeffrey B.; Simmonett, Andrew C.; Steinmetzer, Johannes; Wagner, Jeffrey R.; Ward, Logan; Welborn, Matthew; Altarawy, Doaa; Anwar, Jamshed; Chodera, John D.; Dreuw, Andreas; Kulik, Heather J.; Liu, Fang; Martinez, Todd J.; Matthews, Devin A.; Schaefer, Henry F., III; Sponer, Jiri; Turney, Justin M.; Wang, Lee-Ping; De Silva, Nuwan; King, Rollin A.; Stanton, John F.; Gordon, Mark S.; Windus, Theresa L.; Sherrill, C. David; Burns, Lori A.
err分享
err收藏
Development and Benchmarking of Open Force Field v1.0.0-the Parsley Small-Molecule Force Field
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-09-22
err93
errOAAI
errQiu, Yudong; Smith, Daniel G. A.; Boothroyd, Simon; Jang, Hyesu; Hahn, David F.; Wagner, Jeffrey; Bannan, Caitlin C.; Gokey, Trevor; Lim, Victoria T.; Stern, Chaya D.; Rizzi, Andrea; Tjanaka, Bryon; Tresadern, Gary; Lucas, Xavier; Shirts, Michael R.; Gilson, Michael K.; Chodera, John D.; Bayly, Christopher, I; Mobley, David L.; Wang, Lee-Ping
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err收藏
Determinants of Oligonucleotide Selectivity of APOBEC3B
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2018-08-21
err12
errOAAI
errWagner, Jeffrey R.; Demir, Ozlem; Carpenter, Michael A.; Aihara, Hideki; Harki, Daniel A.; Harris, Reuben S.; Amaro, Rommie E.
err分享
err收藏
POVME 3.0: Software for Mapping Binding Pocket Flexibility
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-08-30
err186
errOAAI
errWagner, Jeffrey R.; Sorensen, Jesper; Hensley, Nathan; Wong, Celia; Zhu, Clare; Perison, Taylor; Amaro, Rommie E.
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The dynamic interplay between the cancer genome mutating enzyme APOBEC3B and DNA substrates
errCANCER RESEARCH
IF16.6
err2017-07-01
err0
PREAI
errDemir, Ozlem; Wagner, Jeffrey R.; Shi, Ke; Carpenter, Michael A.; Banerjee, Surajit; Shaban, Nadine M.; Kurahashi, Kayo; Salamango, Daniel J.; McCann, Jennifer L.; Starrett, Gabriel J.; Duffy, Justin V.; Harki, Daniel; Aihara, Hideki; Amaro, Rommie E.; Harris, Reuben S.
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GLUT3 upregulation promotes metabolic reprogramming associated with antiangiogenic therapy resistance
errJCI INSIGHT
IF6.1
err2017-01-26
err55
errOAAI
errKuang, Ruby; Jahangiri, Arman; Mascharak, Smita; Alan Nguyen; Chandra, Ankush; Flanigan, Patrick M.; Yagnik, Garima; Wagner, Jeffrey R.; De Lay, Michael; Carrera, Diego; Castro, Brandyn A.; Hayes, Josie; Sidorov, Maxim; Garcia, Jose Luiz Izquierdo; Eriksson, Pia; Ronen, Sabrina; Phillips, Joanna; Molinaro, Annette; Koliwad, Suneil; Aghi, Manish K.
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GneimoSim: A Modular Internal Coordinates Molecular Dynamics Simulation Package
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2014-09-27
err6
errOAAI
errLarsen, Adrien B.; Wagner, Jeffrey R.; Kandel, Saugat; Salomon-Ferrer, Romelia; Vaidehi, Nagarajan; Jain, Abhinandan
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Protein Structure Refinement of CASP Target Proteins Using GNEIMO Torsional Dynamics Method
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2014-01-16
err11
errOAAI
errLarsen, Adrien B.; Wagner, Jeffrey R.; Jain, Abhinandan; Vaidehi, Nagarajan
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err收藏
Fixman compensating potential for general branched molecules
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2013-12-26
err6
errOAAI
errJain, Abhinandan; Kandel, Saugat; Wagner, Jeffrey; Larsen, Adrien; Vaidehi, Nagarajan
err分享
err收藏
Mapping Conformational Dynamics of Proteins Using Torsional Dynamics Simulations
errBIOPHYSICAL JOURNAL
IF3.1
err2013-05-01
err16
errOAAI
errGangupomu, Vamshi K.; Wagner, Jeffrey R.; Park, In-Hee; Jain, Abhinandan; Vaidehi, Nagarajan
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err收藏
Advanced techniques for constrained internal coordinate molecular dynamics约束内部坐标分子动力学的高级技术
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2013-01-23
err19
errOAAI
errWagner, Jeffrey R.; Balaraman, Gouthaman S.; Niesen, Michiel J. M.; Larsen, Adrien B.; Jain, Abhinandan; Vaidehi, Nagarajan
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err收藏
Structure Refinement of Protein Low Resolution Models using GNEIMO Constrained Dynamics Method
errBIOPHYSICAL JOURNAL
IF3.1
err2012-01-01
err0
errOAAI
errPark, In-Hee; Gangupomu, Vamshi; Wagner, Jeffrey; Jain, Abhinandan; Vaidehi, Nagarajan
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err收藏
Prediction of lean and fat composition in swine carcasses from ham area measurements with image analysis
errMEAT SCIENCE
IF6.1
err2010-06-01
err13
PREAI
errJia, Jiancheng; Schinckel, Allan P.; Forrest, John C.; Chen, Way; Wagner, Jeffrey R.
err分享
err收藏

研究方向

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合作期刊
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Henry F. Schaefer
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H 指数: 87 · 论文数: 641
C
C. David Sherrill
H 指数: 85 · 论文数: 286
J
John F. Stanton
H 指数: 84 · 论文数: 861
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