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Journal of Chemical Theory and Computation
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May 25, 2022
Learning Efficient, Collective Monte Carlo Moves with Variational Autoencoders
Jacob I Monroe, Vincent K Shen
The Journal of Chemical Physics
|
September 8, 2019
Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models
Jacob I Monroe, M Scott Shell
Journal of Computer-Aided Molecular Design
|
March 11, 2014
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations
Jacob I Monroe, Michael R Shirts
The Journal of Chemical Physics
|
September 8, 2022
Systematic control of collective variables learned from variational autoencoders
Jacob I Monroe, Vincent K Shen
Proceedings of the National Academy of Sciences of the United States of America
|
July 25, 2018
Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics
Jacob I Monroe, M Scott Shell
Journal of Chemical Theory and Computation
|
October 13, 2016
Are AMBER Force Fields and Implicit Solvation Models Additive? A Folding Study with a Balanced Peptide Test Set
Melina K Robinson, Jacob I Monroe, M Scott Shell
Journal of Computer-Aided Molecular Design
|
March 1, 2020
Performing solvation free energy calculations in LAMMPS using the decoupling approach
Vikram Khanna, Jacob I Monroe, Michael F Doherty, et al.
Proteins
|
June 19, 2013
Investigating the mutation resistance of nonnucleoside inhibitors of HIV-RT using multiple microsecond atomistic simulations
Jacob I Monroe, Walid G El-Nahal, Michael R Shirts
The Journal of Chemical Physics
|
April 27, 2023
Leveraging uncertainty estimates and derivative information in Gaussian process regression for efficient collection and use of molecular simulation data
Jacob I Monroe, William P Krekelberg, Austin McDannald, et al.
ACS Nano
|
March 8, 2017
Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations
Philipp Stock, Jacob I Monroe, Thomas Utzig, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 16) with videos related to
Sort By:
Page
of 2
Journal of Chemical Theory and Computation
|
May 25, 2022
Learning Efficient, Collective Monte Carlo Moves with Variational Autoencoders
Jacob I Monroe, Vincent K Shen
The Journal of Chemical Physics
|
September 8, 2019
Decoding signatures of structure, bulk thermodynamics, and solvation in three-body angle distributions of rigid water models
Jacob I Monroe, M Scott Shell
Journal of Computer-Aided Molecular Design
|
March 11, 2014
Converging free energies of binding in cucurbit[7]uril and octa-acid host-guest systems from SAMPL4 using expanded ensemble simulations
Jacob I Monroe, Michael R Shirts
The Journal of Chemical Physics
|
September 8, 2022
Systematic control of collective variables learned from variational autoencoders
Jacob I Monroe, Vincent K Shen
Proceedings of the National Academy of Sciences of the United States of America
|
July 25, 2018
Computational discovery of chemically patterned surfaces that effect unique hydration water dynamics
Jacob I Monroe, M Scott Shell
Journal of Chemical Theory and Computation
|
October 13, 2016
Are AMBER Force Fields and Implicit Solvation Models Additive? A Folding Study with a Balanced Peptide Test Set
Melina K Robinson, Jacob I Monroe, M Scott Shell
Journal of Computer-Aided Molecular Design
|
March 1, 2020
Performing solvation free energy calculations in LAMMPS using the decoupling approach
Vikram Khanna, Jacob I Monroe, Michael F Doherty, et al.
Proteins
|
June 19, 2013
Investigating the mutation resistance of nonnucleoside inhibitors of HIV-RT using multiple microsecond atomistic simulations
Jacob I Monroe, Walid G El-Nahal, Michael R Shirts
The Journal of Chemical Physics
|
April 27, 2023
Leveraging uncertainty estimates and derivative information in Gaussian process regression for efficient collection and use of molecular simulation data
Jacob I Monroe, William P Krekelberg, Austin McDannald, et al.
ACS Nano
|
March 8, 2017
Unraveling Hydrophobic Interactions at the Molecular Scale Using Force Spectroscopy and Molecular Dynamics Simulations
Philipp Stock, Jacob I Monroe, Thomas Utzig, et al.
Page
of 2