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Journal of Chemical Information and Modeling
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February 12, 2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid
Victoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, et al.
The Journal of Physical Chemistry. B
|
October 24, 2007
Accurate and efficient corrections for missing dispersion interactions in molecular simulations
Michael R Shirts, David L Mobley, John D Chodera, et al.
The Journal of Physical Chemistry. B
|
March 11, 2009
Predictions of hydration free energies from all-atom molecular dynamics simulations
David L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
The Journal of Physical Chemistry. B
|
April 27, 2021
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations
Hannah M Baumann, Vytautas Gapsys, Bert L de Groot, et al.
Journal of Computational Chemistry
|
May 15, 2025
Evaluating the Functional Importance of Conformer-Dependent Atomic Partial Charge Assignment
Meghan Osato, Hannah M Baumann, Jennifer Huang, et al.
Journal of Computer-Aided Molecular Design
|
March 12, 2014
Blind prediction of solvation free energies from the SAMPL4 challenge
David L Mobley, Karisa L Wymer, Nathan M Lim, et al.
Journal of Computer-Aided Molecular Design
|
December 21, 2019
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge
Mehtap Işık, Dorothy Levorse, David L Mobley, et al.
Journal of Chemical Theory and Computation
|
January 25, 2019
Enhancing Side Chain Rotamer Sampling Using Nonequilibrium Candidate Monte Carlo
Kalistyn H Burley, Samuel C Gill, Nathan M Lim, et al.
The Journal of Chemical Physics
|
December 11, 2013
Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects
Gabriel J Rocklin, David L Mobley, Ken A Dill, et al.
Nature Chemistry
|
December 20, 2017
Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry
Paul S Cremer, Amar H Flood, Bruce C Gibb, et al.
Page
of 16
Search research articles
Search
Showing results (51-60 of 153) with videos related to
Sort By:
Page
of 16
Journal of Chemical Information and Modeling
|
February 12, 2019
Assessing the Conformational Equilibrium of Carboxylic Acid via Quantum Mechanical and Molecular Dynamics Studies on Acetic Acid
Victoria T Lim, Christopher I Bayly, Laszlo Fusti-Molnar, et al.
The Journal of Physical Chemistry. B
|
October 24, 2007
Accurate and efficient corrections for missing dispersion interactions in molecular simulations
Michael R Shirts, David L Mobley, John D Chodera, et al.
The Journal of Physical Chemistry. B
|
March 11, 2009
Predictions of hydration free energies from all-atom molecular dynamics simulations
David L Mobley, Christopher I Bayly, Matthew D Cooper, et al.
The Journal of Physical Chemistry. B
|
April 27, 2021
Challenges Encountered Applying Equilibrium and Nonequilibrium Binding Free Energy Calculations
Hannah M Baumann, Vytautas Gapsys, Bert L de Groot, et al.
Journal of Computational Chemistry
|
May 15, 2025
Evaluating the Functional Importance of Conformer-Dependent Atomic Partial Charge Assignment
Meghan Osato, Hannah M Baumann, Jennifer Huang, et al.
Journal of Computer-Aided Molecular Design
|
March 12, 2014
Blind prediction of solvation free energies from the SAMPL4 challenge
David L Mobley, Karisa L Wymer, Nathan M Lim, et al.
Journal of Computer-Aided Molecular Design
|
December 21, 2019
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge
Mehtap Işık, Dorothy Levorse, David L Mobley, et al.
Journal of Chemical Theory and Computation
|
January 25, 2019
Enhancing Side Chain Rotamer Sampling Using Nonequilibrium Candidate Monte Carlo
Kalistyn H Burley, Samuel C Gill, Nathan M Lim, et al.
The Journal of Chemical Physics
|
December 11, 2013
Calculating the binding free energies of charged species based on explicit-solvent simulations employing lattice-sum methods: an accurate correction scheme for electrostatic finite-size effects
Gabriel J Rocklin, David L Mobley, Ken A Dill, et al.
Nature Chemistry
|
December 20, 2017
Collaborative routes to clarifying the murky waters of aqueous supramolecular chemistry
Paul S Cremer, Amar H Flood, Bruce C Gibb, et al.
Page
of 16