Lane William Votapka

9PUBLICATIONS
11CO-AUTHORS
Computational chemistryStatistical mechanics in chemistryReaction kinetics and dynamicsChemical thermodynamics and energeticsFormal methods for software
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Publications (9)

|Jun 12, 2026
seekrflow: Towards an End-to-End Automated Simulation Pipeline with Machine-Learned Force Fields for Accelerated Drug-Target Kinetic and Thermodynamic Predictions.

|Apr 22, 2026
Detection of gas bubbles and local voids in molecular simulations using burbuja.

|Nov 07, 2024
Advances and Challenges in Milestoning Simulations for Drug-Target Kinetics.

Anupam Anand Ojha, Lane W Votapka, Rommie E Amaro

|Oct 11, 2024
Prediction of Threonine-Tyrosine Kinase Receptor-Ligand Unbinding Kinetics with Multiscale Milestoning and Metadynamics.

Lane W Votapka, Anupam Anand Ojha, Naoya Asada

|Oct 04, 2024
NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation.

Andrew M Stokely, Lane W Votapka, Marcus T Hock

|Nov 29, 2023
QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations.

Anupam Anand Ojha, Lane William Votapka, Rommie Elizabeth Amaro

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Frequent Collaborators

8 joint publications

Rommie Elizabeth Amaro

5 joint publications

Anupam Anand Ojha

1 joint publications

Matthew M Copeland

1 joint publications

Jinan Wang