Thomas Markland
Stanford University
H-index: 38
North America-United States
Top articles of Thomas Markland
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Enhancing Protein-Ligand Binding Affinity Predictions Using Neural Network Potentials. | Journal of Chemical Information and Modeling | R Galvelis E Gallicchio JD Chodera TE Markland G De Fabritiis | 2024/2/20 |
Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials | Journal of Chemical Information and Modeling | Francesc Sabanés Zariquiey Raimondas Galvelis Emilio Gallicchio John D Chodera Thomas E Markland | 2024/1/29 |
TorchMD-Net 2.0: Fast Neural Network Potentials for Molecular Simulations | arXiv preprint arXiv:2402.17660 | Raul P Pelaez Guillem Simeon Raimondas Galvelis Antonio Mirarchi Peter Eastman | 2024/2/27 |
Data-efficient machine learning potentials from transfer learning of periodic correlated electronic structure methods: Liquid water at AFQMC, CCSD, and CCSD (T) accuracy | Journal of Chemical Theory and Computation | Michael S Chen Joonho Lee Hong-Zhou Ye Timothy C Berkelbach David R Reichman | 2023/2/2 |
Elucidating the role of hydrogen bonding in the optical spectroscopy of the solvated green fluorescent protein chromophore: Using machine learning to establish the importance … | The Journal of Physical Chemistry Letters | Michael S Chen Yuezhi Mao Andrew Snider Prachi Gupta Andrés Montoya-Castillo | 2023/7/17 |
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach | The Journal of Chemical Physics | Kenneth A Jung Joseph Kelly Thomas E Markland | 2023/7/7 |
Spice, a dataset of drug-like molecules and peptides for training machine learning potentials | Scientific Data | Peter Eastman Pavan Kumar Behara David L Dotson Raimondas Galvelis John E Herr | 2023/1/4 |
Openmm 8: Molecular dynamics simulation with machine learning potentials | The Journal of Physical Chemistry B | Peter Eastman Raimondas Galvelis Raúl P Peláez Charlles RA Abreu Stephen E Farr | 2023/12/28 |
Building insightful, memory-enriched models to capture long-time biochemical processes from short-time simulations | Proceedings of the National Academy of Sciences | Anthony J Dominic III Thomas Sayer Siqin Cao Thomas E Markland Xuhui Huang | 2023/3/21 |
A derivation of the conditions under which bosonic operators exactly capture fermionic structure and dynamics | The Journal of Chemical Physics | Andrés Montoya-Castillo Thomas Edward Markland | 2023/3/7 |
NNP/MM: Accelerating molecular dynamics simulations with machine learning potentials and molecular mechanics | Journal of chemical information and modeling | Raimondas Galvelis Alejandro Varela-Rial Stefan Doerr Roberto Fino Peter Eastman | 2023/9/11 |
An accurate and efficient Ehrenfest dynamics approach for calculating linear and nonlinear electronic spectra | The Journal of Chemical Physics | Austin O Atsango Andrés Montoya-Castillo Thomas E Markland | 2023/3/17 |
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations | The Journal of Chemical Physics | Austin O Atsango Tobias Morawietz Ondrej Marsalek Thomas E Markland | 2023/8/21 |
Solvent Organization and Electrostatics Tuned by Solute Electronic Structure: Amide versus Non-Amide Carbonyls | The Journal of Physical Chemistry B | Steven D. E. Fried Chu Zheng Yuezhi Mao Thomas E. Markland Steven G. Boxer | 2022/7/28 |
NNP/MM: Fast molecular dynamics simulations with machine learning potentials and molecular mechanics | arXiv preprint arXiv:2201.08110 | Raimondas Galvelis Alejandro Varela-Rial Stefan Doerr Roberto Fino Peter Eastman | 2022/1 |
2D spectroscopies from condensed phase dynamics: Accessing third-order response properties from equilibrium multi-time correlation functions | The Journal of Chemical Physics | Kenneth A Jung Thomas E Markland | 2022/9/7 |
A two-directional vibrational probe reveals different electric field orientations in solution and an enzyme active site | Nature chemistry | Chu Zheng Yuezhi Mao Jacek Kozuch Austin O Atsango Zhe Ji | 2022/8 |
Optically Induced Anisotropy in Time-Resolved Scattering: Imaging Molecular-Scale Structure and Dynamics in Disordered Media with Experiment and Theory | Physical Review Letters | Andrés Montoya-Castillo Michael S Chen Sumana L Raj Kenneth A Jung Kasper S Kjaer | 2022 |
A framework for automated structure elucidation from routine NMR spectra | Chemical Science | Zhaorui Huang Michael S Chen Cristian P Woroch Thomas E Markland Matthew W Kanan | 2021 |
Electric field orientations in solution and enzyme active site revealed by a two-directional vibrational probe | Chu Zheng Yuezhi Mao Jacek Kozuch Austin Atsango Zhe Ji | 2021/9/3 |
Co-Authors
