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A

Andreas W. Götz

attmos inc.

38H指数
171论文数
1.2W被引数
收录论文 36
发表时间
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Automated Force Field Developer and Optimizer Platform: Torsion Reparameterization自动化力场开发与优化平台：扭转参数重拟合
errJournal of Chemical Information and Modeling
IF5.3
err2026-03-09
err0
errOAAI
errAlejandro Blanco-Gonzalez; William Betancourt; Ryan Michael Snyder; Shi Zhang; Timothy J. Giese; Zeke A. Piskulich; Andreas W. Götz; Kenneth M. Merz Jr.; Darrin M. York; Hasan Metin Aktulga; Madushanka Manathunga
err分享
err收藏
Aliphatic Polyester Recognition and Reactivity at the Active Cleft of a Fungal Cutinase脂肪族聚酯在真菌角质酶活性裂隙中的识别与反应性
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-04-24
err0
errOAAI
errVidossich, Pietro; Manathunga, Madushanka; Gotz, Andreas W.; Merz Jr, Kenneth M.
err分享
err收藏
Molecular Insights into Chemical Reactions at Aqueous Aerosol Interfaces
errANNUAL REVIEW OF PHYSICAL CHEMISTRY
IF11.7
err2024-06-28
err8
errOAAI
errLimmer, David T.; Gotz, Andreas W.; Bertram, Timothy H.; Nathanson, Gilbert M.
err分享
err收藏
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-06-10
err6
PREAI
errTao, Yujun; Giese, Timothy J.; Ekesan, Solen; Zeng, Jinzhe; Aradi, Balint; Ben Hourahine; Aktulga, Hasan Metin; Gotz, Andreas W.; Merz Jr, Kenneth M.; York, Darrin M.
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Reaction pathways, proton transfer, and proton pumping in ba3 class cytochrome c oxidase: perspectives from DFT quantum chemistry and molecular dynamics
errFRONTIERS IN CHEMISTRY
IF4.2
err2023-12-22
err3
errOAAI
errNoodleman, Louis; Gotz, Andreas W.; Du, Wen-Ge Han; Hunsicker-Wang, Laura
err分享
err收藏
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-23
err5
PREAI
errShajan, Akhil; Manathunga, Madushanka; Gotz, Andreas W.; Merz, Kenneth M.
err分享
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The AmberTools
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-10-08
err474
errOAAI
errCase, David A.; Aktulga, Hasan Metin; Belfon, Kellon; Cerutti, David S.; Cisneros, G. Andres; Cruzeiro, Vinicus Wilian D.; Forouzesh, Negin; Giese, Timothy J.; Gotz, Andreas W.; Gohlke, Holger; Izadi, Saeed; Kasavajhala, Koushik; Kaymak, Mehmet C.; King, Edward; Kurtzman, Tom; Lee, Tai-Sung; Li, Pengfei; Liu, Jian; Luchko, Tyler; Luo, Ray; Manathunga, Madushanka; Machado, Matias R.; Nguyen, Hai Minh; O'Hearn, Kurt A.; Onufriev, Alexey V.; Pan, Feng; Pantano, Sergio; Qi, Ruxi; Rahnamoun, Ali; Risheh, Ali; Schott-Verdugo, Stephan; Shajan, Akhil; Swails, Jason; Wang, Junmei; Wei, Haixin; Wu, Xiongwu; Wu, Yongxian; Zhang, Shi; Zhao, Shiji; Zhu, Qiang; Cheatham, I. I. I. Thomas E.; Roe, Daniel R.; Roitberg, Adrian; Simmerling, Carlos; York, Darrin M.; Nagan, Maria C.; Merz, Jr Kenneth M.
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Modeling Electrodynamic Interactions in Brownian Dynamics Simulations
errIEEE JOURNAL OF ELECTROMAGNETICS RF AND MICROWAVES IN MEDICINE AND BIOLOGY
IF3.2
err2023-06-01
err2
PREAI
errThackston, Kyle A.; Casebeer, Mara D.; Deheyn, Dimitri D.; Gotz, Andreas W.; Sievenpiper, Daniel F.
err分享
err收藏
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-01-31
err26
PREAI
errManathunga, Madushanka; Aktulga, Hasan Metin; Gotz, Andreas W.; Merz, Jr Kenneth M.
err分享
err收藏
Computer-aided drug design, quantum-mechanical methods for biological problems
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2022-08-01
err26
errOAAI
errManathunga, Madushanka; Gotz, Andreas W.; Merz, Kenneth M., Jr.
err分享
err收藏
Uptake of N2O5 by aqueous aerosol unveiled using chemically accurate many-body potentials
errNATURE COMMUNICATIONS
IF15.7
err2022-03-10
err13
errOAAI
errCruzeiro, Vinicius Wilian D.; Galib, Mirza; Limmer, David T.; Gotz, Andreas W.
err分享
err收藏
MB-Fit: Software infrastructure for data-driven many-body potential energy functions
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-09-23
err25
errOAAI
errBull-Vulpe, Ethan F.; Riera, Marc; Gotz, Andreas W.; Paesani, Francesco
err分享
err收藏
Highly Accurate Many-Body Potentials for Simulations of N2O5 in Water: Benchmarks, Development, and Validation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-05-24
err16
errOAAI
errCruzeiro, Vinicius Wilian D.; Lambros, Eleftherios; Riera, Marc; Roy, Ronak; Paesani, Francesco; Gotz, Andreas W.
err分享
err收藏
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-04-29
err31
errOAAI
errCruzeiro, Vinicius Wilian D.; Manathunga, Madushanka; Merz, Kenneth M., Jr.; Gotz, Andreas W.
err分享
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ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-11-03
err27
errOAAI
errRahnamoun, Ali; Kaymak, Mehmet Cagri; Manathunga, Madushanka; Gotz, Andreas W.; van Duin, Adri C. T.; Merz, Kenneth M., Jr.; Aktulga, Hasan Metin
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Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2020-09-15
err37
errOAAI
errClabaut, Paul; Schweitzer, Benjamin; Gotz, Andreas W.; Michel, Carine; Steinmann, Stephan N.
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A Water Molecule Residing in the Fea33+•••CuB2+ Dinuclear Center of the Resting Oxidized as-Isolated Cytochrome c Oxidase: A Density Functional Study
errINORGANIC CHEMISTRY
IF4.7
err2020-06-11
err8
errOAAI
errDu, Wen-Ge Han; McRee, Duncan; Gotz, Andreas W.; Noodlernan, Louis
err分享
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DFT Fea3-O/O-O Vibrational Frequency Calculations over Catalytic Reaction Cycle States in the Dinuclear Center of Cytochrome c Oxidase
errINORGANIC CHEMISTRY
IF4.7
err2019-09-30
err9
errOAAI
errDu, Wen-Ge Han; Gotz, Andreas W.; Noodleman, Louis
err分享
err收藏
Molecular QTAIM Topology Is Sensitive to Relativistic Corrections
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2019-01-23
err9
PREAI
errAnderson, James S. M.; Rodriguez, Juan I.; Ayers, Paul W.; Trujillo-Gonzalez, Daniel E.; Gotz, Andreas W.; Autschbach, Jochen; Castillo-Alvarado, Fray L.; Yamashita, Koichi
err分享
err收藏
Low-order many-body interactions determine the local structure of liquid water
errCHEMICAL SCIENCE
IF7.4
err2019-01-01
err46
errOAAI
errRiera, Marc; Lambros, Eleftherios; Nguyen, Thuong T.; Gotz, Andreas W.; Paesani, Francesco
err分享
err收藏

研究方向

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合作学者
合作期刊
A
Adri C. T. van Duin
H 指数: 114 · 论文数: 824
D
David A. Case
H 指数: 107 · 论文数: 518
E
Evert Jan Baerends
H 指数: 100 · 论文数: 434
P
Philippe Sautet
H 指数: 87 · 论文数: 722
J
Jochen Autschbach
H 指数: 84 · 论文数: 868
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