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Physical Chemistry Chemical Physics : PCCP
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June 20, 2015
Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study
Cláudio Nahum Alves, José Rogério A Silva, Adrian E Roitberg
The Journal of Physical Chemistry. B
|
January 8, 2015
A QM/MM free energy study of the oxidation mechanism of dihydroorotate dehydrogenase (class 1A) from Lactococcus lactis
José Rogério A Silva, Adrian E Roitberg, Cláudio Nahum Alves
Journal of Chemical Theory and Computation
|
August 31, 2022
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation
Dustin A Tracy, Sebastian Fernandez-Alberti, Sergei Tretiak, et al.
Journal of the American Chemical Society
|
October 31, 2002
Smaller and faster: the 20-residue Trp-cage protein folds in 4 micros
Linlin Qiu, Suzette A Pabit, Adrian E Roitberg, et al.
Journal of the American Chemical Society
|
May 12, 2005
Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
Alejandro Crespo, Marcelo A Martí, Darío A Estrin, et al.
Journal of Molecular Modeling
|
September 19, 2019
The any particle molecular orbital/molecular mechanics approach
José M Rodas, Johan F Galindo, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation
|
January 12, 2022
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials
Dongxiao Hao, Xibing He, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules
Daniel J Sindhikara, Seonah Kim, Arthur F Voter, et al.
Journal of Chemical Information and Modeling
|
October 17, 2025
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
Ignacio Pickering, Jinze Xue, Kate Huddleston, et al.
The Journal of Physical Chemistry. A
|
April 22, 2009
Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer
Sebastian Fernandez-Alberti, Valeria D Kleiman, Sergei Tretiak, et al.
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of 13
Search research articles
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Showing results (51-60 of 121) with videos related to
Sort By:
Page
of 13
Physical Chemistry Chemical Physics : PCCP
|
June 20, 2015
Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study
Cláudio Nahum Alves, José Rogério A Silva, Adrian E Roitberg
The Journal of Physical Chemistry. B
|
January 8, 2015
A QM/MM free energy study of the oxidation mechanism of dihydroorotate dehydrogenase (class 1A) from Lactococcus lactis
José Rogério A Silva, Adrian E Roitberg, Cláudio Nahum Alves
Journal of Chemical Theory and Computation
|
August 31, 2022
Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation
Dustin A Tracy, Sebastian Fernandez-Alberti, Sergei Tretiak, et al.
Journal of the American Chemical Society
|
October 31, 2002
Smaller and faster: the 20-residue Trp-cage protein folds in 4 micros
Linlin Qiu, Suzette A Pabit, Adrian E Roitberg, et al.
Journal of the American Chemical Society
|
May 12, 2005
Multiple-steering QM-MM calculation of the free energy profile in chorismate mutase
Alejandro Crespo, Marcelo A Martí, Darío A Estrin, et al.
Journal of Molecular Modeling
|
September 19, 2019
The any particle molecular orbital/molecular mechanics approach
José M Rodas, Johan F Galindo, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation
|
January 12, 2022
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials
Dongxiao Hao, Xibing He, Adrian E Roitberg, et al.
Journal of Chemical Theory and Computation
|
November 27, 2015
Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules
Daniel J Sindhikara, Seonah Kim, Arthur F Voter, et al.
Journal of Chemical Information and Modeling
|
October 17, 2025
TorchANI 2.0: An Extensible, High-Performance Library for the Design, Training, and Use of NN-IPs
Ignacio Pickering, Jinze Xue, Kate Huddleston, et al.
The Journal of Physical Chemistry. A
|
April 22, 2009
Nonadiabatic molecular dynamics simulations of the energy transfer between building blocks in a phenylene ethynylene dendrimer
Sebastian Fernandez-Alberti, Valeria D Kleiman, Sergei Tretiak, et al.
Page
of 13