关注
David W.H. Swenson
David W.H. Swenson
Open Molecular Software Foundation
在 hyperblazer.net 的电子邮件经过验证
标题
引用次数
引用次数
年份
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
6922019
OpenPathSampling: A Python Framework for Path Sampling Simulations. 1. Basics
DWH Swenson, JH Prinz, F Noe, JD Chodera, PG Bolhuis
Journal of chemical theory and computation 15 (2), 813-836, 2018
612018
Transition path sampling as Markov chain Monte Carlo of trajectories: Recent algorithms, software, applications, and future outlook
PG Bolhuis, DWH Swenson
Advanced Theory and Simulations 4 (4), 2000237, 2021
472021
OpenPathSampling: A Python Framework for Path Sampling Simulations. 2. Building and Customizing Path Ensembles and Sample Schemes
DWH Swenson, JH Prinz, F Noe, JD Chodera, PG Bolhuis
Journal of chemical theory and computation 15 (2), 837-856, 2018
462018
Application of a semiclassical model for the second-quantized many-electron Hamiltonian to nonequilibrium quantum transport: The resonant level model
DWH Swenson, T Levy, G Cohen, E Rabani, WH Miller
The Journal of chemical physics 134 (16), 2011
452011
A replica exchange transition interface sampling method with multiple interface sets for investigating networks of rare events
DWH Swenson, PG Bolhuis
The Journal of chemical physics 141 (4), 2014
332014
A Cartesian quasi-classical model to nonequilibrium quantum transport: The Anderson impurity model
B Li, TJ Levy, DWH Swenson, E Rabani, WH Miller
The Journal of Chemical Physics 138 (10), 2013
172013
Atomistic insight into the kinetic pathways for Watson–Crick to Hoogsteen transitions in DNA
J Vreede, A Pérez de Alba Ortíz, PG Bolhuis, DWH Swenson
Nucleic acids research 47 (21), 11069-11076, 2019
152019
A semiclassical model for the non-equilibrium quantum transport of a many-electron Hamiltonian coupled to phonons
DWH Swenson, G Cohen, E Rabani
Molecular Physics 110 (9-10), 743-750, 2012
142012
The opposing effects of isotropic and anisotropic attraction on association kinetics of proteins and colloids
AC Newton, R Kools, DWH Swenson, PG Bolhuis
The Journal of Chemical Physics 147 (15), 2017
112017
Remarkable features in the interactions of quadrupolar molecules
HM Jaeger, DWH Swenson, CE Dykstra
The Journal of Physical Chemistry A 110 (20), 6399-6407, 2006
92006
choderalab/openmmtools: 0.14. 0-Exact treatment of alchemical PME electrostatics, water cluster test system, optimizations
J Chodera, A Rizzi, L Naden, K Beauchamp, P Grinaway, J Fass, ...
doi. org/10.5281/zenod o 11611, 49, 2018
72018
Clustering of molecular hydrogen around benzene
DWH Swenson, HM Jaeger, CE Dykstra
Chemical physics 326 (2-3), 329-334, 2006
42006
Quantum effects from classical trajectories: New methodologies and applications for semiclassical dynamics
DWH Swenson
University of California, Berkeley, 2011
22011
Kartograf: A Geometrically Accurate Atom Mapper for Hybrid-Topology Relative Free Energy Calculations
B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ...
Journal of Chemical Theory and Computation 20 (5), 1862-1877, 2024
12024
Path sampling simulations reveal how the Q61L mutation restricts the dynamics of KRas
S Roet, F Hooft, PG Bolhuis, DWH Swenson, J Vreede
bioRxiv, 2020.02. 28.969451, 2020
12020
Path sampling simulations of the mechanisms and rates of transitions between Watson-Crick and Hoogsteen base pairing in DNA
J Vreede, PG Bolhuis, DWH Swenson
Biophysical Journal 112 (3), 214a, 2017
12017
Predicting the mechanism and kinetics of the Watson-Crick to Hoogsteen base pairing transition
J Vreede, PG Bolhuis, DWH Swenson
Biophysical Journal 110 (3), 563a-564a, 2016
12016
Kartograf: An Accurate Geometry-Based Atom Mapper for Hybrid Topology Relative Free Energy Calculations
B Ries, I Alibay, DWH Swenson, HM Baumann, MM Henry, JRB Eastwood, ...
2023
Path Sampling Simulations Reveal How the Q61L Mutation Alters the Dynamics of KRas
S Roet, F Hooft, PG Bolhuis, DWH Swenson, J Vreede
The Journal of Physical Chemistry B 126 (48), 10034-10044, 2022
2022
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