Samarjeet Prasad

According to our database, Samarjeet Prasad authored at least 7 papers between 2016 and 2022.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2022

Obtaining QM/MM binding free energies in the SAMPL8 drugs of abuse challenge: indirect approaches.

Phillip S. Hudson, Félix Aviat, Rubén Meana-Pañeda, Luke C. Warrensford, Benjamin C. Pollard, Samarjeet Prasad, Michael R. Jones, H. Lee Woodcock III, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2022

GraphVAMPNet, using graph neural networks and variational approach to markov processes for dynamical modeling of biomolecules.

Mahdi Ghorbani, Samarjeet Prasad, Jeffery B. Klauda, Bernard R. Brooks

CoRR, 2022

2021

The Extended Eighth-Shell method for periodic boundary conditions with rotational symmetry.

Samarjeet Prasad, Andrew C. Simmonett, Rubén Meana-Pañeda, Bernard R. Brooks

J. Comput. Chem., 2021

Variational embedding of protein folding simulations using gaussian mixture variational autoencoders.

Mahdi Ghorbani, Samarjeet Prasad, Jeffery B. Klauda, Bernard R. Brooks

CoRR, 2021

2020

A deep learning approach for the blind logP prediction in SAMPL6 challenge.

Samarjeet Prasad, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2020

2018

An explicit-solvent hybrid QM and MM approach for predicting pKa of small molecules in SAMPL6 challenge.

Samarjeet Prasad, Jing Huang, Qiao Zeng, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2018

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 IV, Jing Huang, Andrew C. Simmonett, Florentina Tofoleanu, Juyong Lee, Pavlo O. Dral, Samarjeet Prasad, Michael R. Jones, Yihan Shao, Walter Thiel, Bernard R. Brooks

J. Comput. Aided Mol. Des., 2016