Timothy J. Giese

AmberTools

David A. Case, Hasan Metin Aktulga, Kellon Belfon et al. · Journal of Chemical Information and Modeling · 2023 · 1.5K citations · Full text

Molecular Diversity, Engineering, Newer Features +11

GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features

Tai‐Sung Lee, David S. Cerutti, Dan Mermelstein et al. · Journal of Chemical Information and Modeling · 2018 · 467 citations · Full text

Chemical Kinetics, Chemical Thermodynamics, Gpu-accelerated Molecular Dynamics +15

Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery

Tai‐Sung Lee, Bryce K. Allen, Timothy J. Giese et al. · Journal of Chemical Information and Modeling · 2020 · 359 citations · Full text

Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution

Jinzhe Zeng, Timothy J. Giese, Şölen Ekesan et al. · Journal of Chemical Theory and Computation · 2021 · 94 citations · Full text

Engineering, Molecular Biology, Computational Chemistry +18

Development of a Robust Indirect Approach for MM → QM Free Energy Calculations That Combines Force-Matched Reference Potential and Bennett’s Acceptance Ratio Methods

Timothy J. Giese, Darrin M. York · Journal of Chemical Theory and Computation · 2019 · 89 citations

Molecular Mechanical, Engineering, Bennett ’ +15