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Plos Computational Biology
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October 28, 2015
Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning
Lane W Votapka, Rommie E Amaro
Journal of Chemical Theory and Computation
|
November 7, 2024
Advances and Challenges in Milestoning Simulations for Drug-Target Kinetics
Anupam Anand Ojha, Lane W Votapka, Rommie E Amaro
The Journal of Physical Chemistry. B
|
May 8, 2016
Two Relations to Estimate Membrane Permeability Using Milestoning
Lane W Votapka, Christopher T Lee, Rommie E Amaro
Protein Science : a Publication of the Protein Society
|
April 22, 2026
Detection of gas bubbles and local voids in molecular simulations using burbuja
Abraham Muñiz-Chicharro, Lane W Votapka, Rommie E Amaro
The Journal of Physical Chemistry Letters
|
October 11, 2024
Prediction of Threonine-Tyrosine Kinase Receptor-Ligand Unbinding Kinetics with Multiscale Milestoning and Metadynamics
Lane W Votapka, Anupam Anand Ojha, Naoya Asada, et al.
Journal of Chemical Information and Modeling
|
June 27, 2022
SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
Lane W Votapka, Andrew M Stokely, Anupam A Ojha, et al.
The Journal of Physical Chemistry. B
|
February 14, 2017
SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding
Lane W Votapka, Benjamin R Jagger, Alexandra L Heyneman, et al.
Journal of Chemical Theory and Computation
|
June 12, 2026
<i>seekrflow</i>: Towards an End-to-End Automated Simulation Pipeline with Machine-Learned Force Fields for Accelerated Drug-Target Kinetic and Thermodynamic Predictions
Anupam A Ojha, Lane W Votapka, Shiksha Dutta, et al.
Frontiers in Physiology
|
October 7, 2015
Bridging scales through multiscale modeling: a case study on protein kinase A
Britton W Boras, Sophia P Hirakis, Lane W Votapka, et al.
Journal of Chemical Information and Modeling
|
October 4, 2024
NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation
Andrew M Stokely, Lane W Votapka, Marcus T Hock, et al.
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Search research articles
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Showing results (1-10 of 11) with videos related to
Sort By:
Page
of 2
Plos Computational Biology
|
October 28, 2015
Multiscale Estimation of Binding Kinetics Using Brownian Dynamics, Molecular Dynamics and Milestoning
Lane W Votapka, Rommie E Amaro
Journal of Chemical Theory and Computation
|
November 7, 2024
Advances and Challenges in Milestoning Simulations for Drug-Target Kinetics
Anupam Anand Ojha, Lane W Votapka, Rommie E Amaro
The Journal of Physical Chemistry. B
|
May 8, 2016
Two Relations to Estimate Membrane Permeability Using Milestoning
Lane W Votapka, Christopher T Lee, Rommie E Amaro
Protein Science : a Publication of the Protein Society
|
April 22, 2026
Detection of gas bubbles and local voids in molecular simulations using burbuja
Abraham Muñiz-Chicharro, Lane W Votapka, Rommie E Amaro
The Journal of Physical Chemistry Letters
|
October 11, 2024
Prediction of Threonine-Tyrosine Kinase Receptor-Ligand Unbinding Kinetics with Multiscale Milestoning and Metadynamics
Lane W Votapka, Anupam Anand Ojha, Naoya Asada, et al.
Journal of Chemical Information and Modeling
|
June 27, 2022
SEEKR2: Versatile Multiscale Milestoning Utilizing the OpenMM Molecular Dynamics Engine
Lane W Votapka, Andrew M Stokely, Anupam A Ojha, et al.
The Journal of Physical Chemistry. B
|
February 14, 2017
SEEKR: Simulation Enabled Estimation of Kinetic Rates, A Computational Tool to Estimate Molecular Kinetics and Its Application to Trypsin-Benzamidine Binding
Lane W Votapka, Benjamin R Jagger, Alexandra L Heyneman, et al.
Journal of Chemical Theory and Computation
|
June 12, 2026
<i>seekrflow</i>: Towards an End-to-End Automated Simulation Pipeline with Machine-Learned Force Fields for Accelerated Drug-Target Kinetic and Thermodynamic Predictions
Anupam A Ojha, Lane W Votapka, Shiksha Dutta, et al.
Frontiers in Physiology
|
October 7, 2015
Bridging scales through multiscale modeling: a case study on protein kinase A
Britton W Boras, Sophia P Hirakis, Lane W Votapka, et al.
Journal of Chemical Information and Modeling
|
October 4, 2024
NetSci: A Library for High Performance Biomolecular Simulation Network Analysis Computation
Andrew M Stokely, Lane W Votapka, Marcus T Hock, et al.
Page
of 2