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Journal of Chemical Theory and Computation
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December 4, 2015
A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs
Timothy J Giese, Edward C Sherer, Christopher J Cramer, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 17, 2014
Mechanistic insights into RNA transphosphorylation from kinetic isotope effects and linear free energy relationships of model reactions
Haoyuan Chen, Timothy J Giese, Ming Huang, et al.
The Journal of Physical Chemistry. B
|
June 21, 2024
Software Infrastructure for Next-Generation QM/MM-ΔMLP Force Fields
Timothy J Giese, Jinzhe Zeng, Lauren Lerew, et al.
Journal of the American Chemical Society
|
May 21, 2014
Evidence for the role of active site residues in the hairpin ribozyme from molecular simulations along the reaction path
Hugh Heldenbrand, Pawel A Janowski, George Giambaşu, et al.
Journal of Chemical Information and Modeling
|
September 15, 2021
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER
Han Zhang, Seonghoon Kim, Timothy J Giese, et al.
Journal of Chemical Information and Modeling
|
November 30, 2022
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)
Abir Ganguly, Hsu-Chun Tsai, Mario Fernández-Pendás, et al.
Journal of Chemical Theory and Computation
|
August 3, 2017
A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations
Ming Huang, Thakshila Dissanayake, Erich Kuechler, et al.
Journal of Chemical Information and Modeling
|
May 21, 2025
FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks
Timothy J Giese, Ryan Snyder, Zeke Piskulich, et al.
Nucleic Acids Research
|
April 18, 2023
Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology
Erika McCarthy, Şölen Ekesan, Timothy J Giese, et al.
Journal of Chemical Theory and Computation
|
January 9, 2023
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
Hsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly, et al.
Page
of 7
Search research articles
Search
Showing results (41-50 of 63) with videos related to
Sort By:
Page
of 7
Journal of Chemical Theory and Computation
|
December 4, 2015
A Semiempirical Quantum Model for Hydrogen-Bonded Nucleic Acid Base Pairs
Timothy J Giese, Edward C Sherer, Christopher J Cramer, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
September 17, 2014
Mechanistic insights into RNA transphosphorylation from kinetic isotope effects and linear free energy relationships of model reactions
Haoyuan Chen, Timothy J Giese, Ming Huang, et al.
The Journal of Physical Chemistry. B
|
June 21, 2024
Software Infrastructure for Next-Generation QM/MM-ΔMLP Force Fields
Timothy J Giese, Jinzhe Zeng, Lauren Lerew, et al.
Journal of the American Chemical Society
|
May 21, 2014
Evidence for the role of active site residues in the hairpin ribozyme from molecular simulations along the reaction path
Hugh Heldenbrand, Pawel A Janowski, George Giambaşu, et al.
Journal of Chemical Information and Modeling
|
September 15, 2021
CHARMM-GUI Free Energy Calculator for Practical Ligand Binding Free Energy Simulations with AMBER
Han Zhang, Seonghoon Kim, Timothy J Giese, et al.
Journal of Chemical Information and Modeling
|
November 30, 2022
AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)
Abir Ganguly, Hsu-Chun Tsai, Mario Fernández-Pendás, et al.
Journal of Chemical Theory and Computation
|
August 3, 2017
A Multidimensional B-Spline Correction for Accurate Modeling Sugar Puckering in QM/MM Simulations
Ming Huang, Thakshila Dissanayake, Erich Kuechler, et al.
Journal of Chemical Information and Modeling
|
May 21, 2025
FE-ToolKit: A Versatile Software Suite for Analysis of High-Dimensional Free Energy Surfaces and Alchemical Free Energy Networks
Timothy J Giese, Ryan Snyder, Zeke Piskulich, et al.
Nucleic Acids Research
|
April 18, 2023
Catalytic mechanism and pH dependence of a methyltransferase ribozyme (MTR1) from computational enzymology
Erika McCarthy, Şölen Ekesan, Timothy J Giese, et al.
Journal of Chemical Theory and Computation
|
January 9, 2023
AMBER Free Energy Tools: A New Framework for the Design of Optimized Alchemical Transformation Pathways
Hsu-Chun Tsai, Tai-Sung Lee, Abir Ganguly, et al.
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of 7