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Journal of Computer-Aided Molecular Design
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February 1, 2020
A deep learning approach for the blind logP prediction in SAMPL6 challenge
Samarjeet Prasad, Bernard R Brooks
Journal of Computer-Aided Molecular Design
|
October 3, 2018
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
Samarjeet Prasad, Jing Huang, Qiao Zeng, et al.
The Journal of Chemical Physics
|
May 9, 2025
apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods
Samarjeet Prasad, Felix Aviat, James E Gonzales, et al.
The Journal of Chemical Physics
|
November 21, 2021
Variational embedding of protein folding simulations using Gaussian mixture variational autoencoders
Mahdi Ghorbani, Samarjeet Prasad, Jeffery B Klauda, et al.
The Journal of Chemical Physics
|
May 14, 2022
GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules
Mahdi Ghorbani, Samarjeet Prasad, Jeffery B Klauda, et al.
Methods in Enzymology
|
July 18, 2024
Simulating asymmetric membranes using P2<sub>1</sub> periodic boundary conditions
Amy Rice, Samarjeet Prasad, Bernard R Brooks, et al.
Journal of Computational Chemistry
|
May 12, 2021
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry
Samarjeet Prasad, Andrew C Simmonett, Rubén Meana-Pañeda, et al.
Living Journal of Computational Molecular Science
|
December 3, 2019
Best Practices for Foundations in Molecular Simulations [Article v1.0]
Efrem Braun, Justin Gilmer, Heather B Mayes, et al.
Journal of Computer-Aided Molecular Design
|
May 21, 2022
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
Phillip S Hudson, Félix Aviat, Rubén Meana-Pañeda, et al.
Journal of Computer-Aided Molecular Design
|
September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
Gerhard König, Frank C Pickard, Jing Huang, et al.
Page
of 2
Search research articles
Search
Showing results (1-10 of 13) with videos related to
Sort By:
Page
of 2
Journal of Computer-Aided Molecular Design
|
February 1, 2020
A deep learning approach for the blind logP prediction in SAMPL6 challenge
Samarjeet Prasad, Bernard R Brooks
Journal of Computer-Aided Molecular Design
|
October 3, 2018
An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge
Samarjeet Prasad, Jing Huang, Qiao Zeng, et al.
The Journal of Chemical Physics
|
May 9, 2025
apoCHARMM: High-performance molecular dynamics simulations on GPUs for advanced simulation methods
Samarjeet Prasad, Felix Aviat, James E Gonzales, et al.
The Journal of Chemical Physics
|
November 21, 2021
Variational embedding of protein folding simulations using Gaussian mixture variational autoencoders
Mahdi Ghorbani, Samarjeet Prasad, Jeffery B Klauda, et al.
The Journal of Chemical Physics
|
May 14, 2022
GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules
Mahdi Ghorbani, Samarjeet Prasad, Jeffery B Klauda, et al.
Methods in Enzymology
|
July 18, 2024
Simulating asymmetric membranes using P2<sub>1</sub> periodic boundary conditions
Amy Rice, Samarjeet Prasad, Bernard R Brooks, et al.
Journal of Computational Chemistry
|
May 12, 2021
The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry
Samarjeet Prasad, Andrew C Simmonett, Rubén Meana-Pañeda, et al.
Living Journal of Computational Molecular Science
|
December 3, 2019
Best Practices for Foundations in Molecular Simulations [Article v1.0]
Efrem Braun, Justin Gilmer, Heather B Mayes, et al.
Journal of Computer-Aided Molecular Design
|
May 21, 2022
Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches
Phillip S Hudson, Félix Aviat, Rubén Meana-Pañeda, et al.
Journal of Computer-Aided Molecular Design
|
September 1, 2016
Calculating distribution coefficients based on multi-scale free energy simulations: an evaluation of MM and QM/MM explicit solvent simulations of water-cyclohexane transfer in the SAMPL5 challenge
Gerhard König, Frank C Pickard, Jing Huang, et al.
Page
of 2