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Journal of Chemical Theory and Computation
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October 13, 2021
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.
Biochemistry
|
May 23, 2017
Divalent Metal Ion Activation of a Guanine General Base in the Hammerhead Ribozyme: Insights from Molecular Simulations
Haoyuan Chen, Timothy J Giese, Barbara L Golden, et al.
Journal of Chemical Theory and Computation
|
February 19, 2015
Multipolar Ewald methods, 2: applications using a quantum mechanical force field
Timothy J Giese, Maria T Panteva, Haoyuan Chen, et al.
Journal of Chemical Theory and Computation
|
April 26, 2024
Alchemical Enhanced Sampling with Optimized Phase Space Overlap
Shi Zhang, Timothy J Giese, Tai-Sung Lee, et al.
Scientific Data
|
April 25, 2025
The QDπ dataset, training data for drug-like molecules and biopolymer fragments and their interactions
Jinzhe Zeng, Timothy J Giese, Andreas W Götz, et al.
Journal of Chemical Theory and Computation
|
May 8, 2014
Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods
Ming Huang, Timothy J Giese, Tai-Sung Lee, et al.
Journal of Chemical Theory and Computation
|
February 19, 2015
Multipolar Ewald methods, 1: theory, accuracy, and performance
Timothy J Giese, Maria T Panteva, Haoyuan Chen, et al.
The Journal of Physical Chemistry. A
|
August 17, 2012
Extended polarization in third-order SCC-DFTB from chemical-potential equalization
Steve Kaminski, Timothy J Giese, Michael Gaus, et al.
Journal of Chemical Information and Modeling
|
March 28, 2025
DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials
Jinzhe Zeng, Timothy J Giese, Duo Zhang, et al.
Journal of Chemical Theory and Computation
|
February 17, 2024
Surface-Accelerated String Method for Locating Minimum Free Energy Paths
Timothy J Giese, Şölen Ekesan, Erika McCarthy, et al.
Page
of 7
Search research articles
Search
Showing results (31-40 of 63) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
October 13, 2021
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.
Biochemistry
|
May 23, 2017
Divalent Metal Ion Activation of a Guanine General Base in the Hammerhead Ribozyme: Insights from Molecular Simulations
Haoyuan Chen, Timothy J Giese, Barbara L Golden, et al.
Journal of Chemical Theory and Computation
|
February 19, 2015
Multipolar Ewald methods, 2: applications using a quantum mechanical force field
Timothy J Giese, Maria T Panteva, Haoyuan Chen, et al.
Journal of Chemical Theory and Computation
|
April 26, 2024
Alchemical Enhanced Sampling with Optimized Phase Space Overlap
Shi Zhang, Timothy J Giese, Tai-Sung Lee, et al.
Scientific Data
|
April 25, 2025
The QDπ dataset, training data for drug-like molecules and biopolymer fragments and their interactions
Jinzhe Zeng, Timothy J Giese, Andreas W Götz, et al.
Journal of Chemical Theory and Computation
|
May 8, 2014
Improvement of DNA and RNA Sugar Pucker Profiles from Semiempirical Quantum Methods
Ming Huang, Timothy J Giese, Tai-Sung Lee, et al.
Journal of Chemical Theory and Computation
|
February 19, 2015
Multipolar Ewald methods, 1: theory, accuracy, and performance
Timothy J Giese, Maria T Panteva, Haoyuan Chen, et al.
The Journal of Physical Chemistry. A
|
August 17, 2012
Extended polarization in third-order SCC-DFTB from chemical-potential equalization
Steve Kaminski, Timothy J Giese, Michael Gaus, et al.
Journal of Chemical Information and Modeling
|
March 28, 2025
DeePMD-GNN: A DeePMD-kit Plugin for External Graph Neural Network Potentials
Jinzhe Zeng, Timothy J Giese, Duo Zhang, et al.
Journal of Chemical Theory and Computation
|
February 17, 2024
Surface-Accelerated String Method for Locating Minimum Free Energy Paths
Timothy J Giese, Şölen Ekesan, Erika McCarthy, et al.
Page
of 7