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6 results in Authors: Anupam Ojha

Theoretical and Computational Chemistry

Working Paper

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

Surl-Hee Ahn, Anupam Ojha, Rommie Amaro, James McCammon

Version 2 posted 03 August 2021

1,136

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Theoretical and Computational Chemistry

Working Paper

Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach

Benjamin Jagger, Anupam Anand Ojha, Rommie Amaro

Version 1 posted 12 May 2020

586

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Citations

Theoretical and Computational Chemistry

Working Paper

An introductory tutorial to the SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) multiscale milestoning software [Article v1.0]

Anupam Ojha, Lane Votapka, Gary Huber, Shang Gao, Rommie Amaro

Version 1 posted 04 September 2023

351

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Theoretical and Computational Chemistry

Working Paper

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

Lane Votapka, Andrew Stokely, Anupam Ojha, Rommie Amaro

Version 2 posted 26 April 2022

670

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Theoretical and Computational Chemistry

Working Paper

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

Anupam Ojha, Saumya Thakur, Surl-Hee Ahn, Rommie Amaro

Version 3 posted 02 December 2022

708

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Theoretical and Computational Chemistry

Working Paper

QMrebind: Incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

Anupam Anand Ojha, Lane Votapka, Rommie Amaro

Version 2 posted 16 October 2023

451

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6 results in Anupam Ojha in Authors: Anupam Ojha

Gaussian accelerated molecular dynamics with the weighted ensemble method: a hybrid method improves thermodynamic and kinetic sampling

Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach

An introductory tutorial to the SEEKR2 (Simulation enabled estimation of kinetic rates v. 2) multiscale milestoning software [Article v1.0]

SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine

DeepWEST: Deep learning of kinetic models with the Weighted Ensemble Simulation Toolkit for enhanced sampling

QMrebind: Incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations

6 results in Authors: Anupam Ojha