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Journal of Chemical Theory and Computation
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November 3, 2020
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Ali Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, et al.
Biochemistry
|
March 8, 2012
Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allostery
Chul Won Lee, Dhruva K Chakravorty, Feng-Ming James Chang, 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.
Plos One
|
May 5, 2011
The energy computation paradox and ab initio protein folding
John C Faver, Mark L Benson, Xiao He, et al.
Biochemistry
|
September 20, 2006
Exploring the role of the active site cysteine in human muscle creatine kinase
Pan-Fen Wang, Allen J Flynn, Mor M Naor, et al.
Journal of Computational Chemistry
|
October 4, 2005
The Amber biomolecular simulation programs
David A Case, Thomas E Cheatham, Tom Darden, et al.
Journal of Chemical Theory and Computation
|
June 14, 2011
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes
John C Faver, Mark L Benson, Xiao He, et al.
Journal of Chemical Theory and Computation
|
June 1, 2021
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program
Madushanka Manathunga, Chi Jin, Vinícius Wilian D Cruzeiro, et al.
The Journal of Chemical Physics
|
June 10, 2024
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
Yujun Tao, Timothy J Giese, Şölen Ekesan, et al.
The Journal of Chemical Physics
|
November 4, 2017
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
Lori A Burns, John C Faver, Zheng Zheng, et al.
Page
of 34
Search research articles
Search
Showing results (231-240 of 332) with videos related to
Sort By:
Page
of 34
Journal of Chemical Theory and Computation
|
November 3, 2020
ReaxFF/AMBER-A Framework for Hybrid Reactive/Nonreactive Force Field Molecular Dynamics Simulations
Ali Rahnamoun, Mehmet Cagri Kaymak, Madushanka Manathunga, et al.
Biochemistry
|
March 8, 2012
Solution structure of Mycobacterium tuberculosis NmtR in the apo state: insights into Ni(II)-mediated allostery
Chul Won Lee, Dhruva K Chakravorty, Feng-Ming James Chang, 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.
Plos One
|
May 5, 2011
The energy computation paradox and ab initio protein folding
John C Faver, Mark L Benson, Xiao He, et al.
Biochemistry
|
September 20, 2006
Exploring the role of the active site cysteine in human muscle creatine kinase
Pan-Fen Wang, Allen J Flynn, Mor M Naor, et al.
Journal of Computational Chemistry
|
October 4, 2005
The Amber biomolecular simulation programs
David A Case, Thomas E Cheatham, Tom Darden, et al.
Journal of Chemical Theory and Computation
|
June 14, 2011
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein-ligand Complexes
John C Faver, Mark L Benson, Xiao He, et al.
Journal of Chemical Theory and Computation
|
June 1, 2021
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program
Madushanka Manathunga, Chi Jin, Vinícius Wilian D Cruzeiro, et al.
The Journal of Chemical Physics
|
June 10, 2024
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
Yujun Tao, Timothy J Giese, Şölen Ekesan, et al.
The Journal of Chemical Physics
|
November 4, 2017
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
Lori A Burns, John C Faver, Zheng Zheng, et al.
Page
of 34