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Journal of Chemical Theory and Computation
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June 10, 2025
Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase
Ruihan Zhou, Ethan F Bull-Vulpe, Yuanhui Pan, et al.
Journal of Chemical Theory and Computation
|
May 30, 2023
MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase
Xuanyu Zhu, Marc Riera, Ethan F Bull-Vulpe, et al.
The Journal of Chemical Physics
|
October 2, 2021
MB-Fit: Software infrastructure for data-driven many-body potential energy functions
Ethan F Bull-Vulpe, Marc Riera, Andreas W Götz, et al.
Journal of Chemical Theory and Computation
|
September 16, 2022
Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application
Ethan F Bull-Vulpe, Marc Riera, Sigbjørn L Bore, et al.
Annual Review of Physical Chemistry
|
February 12, 2026
From Potentials to Properties: Data-Driven Many-Body Simulations of Water and Aqueous Systems
Francesco Paesani, Richa Rashmi, Henry Agnew, et al.
Journal of Chemical Theory and Computation
|
October 14, 2024
Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases
Etienne Palos, Ethan F Bull-Vulpe, Xuanyu Zhu, et al.
Journal of Chemical Theory and Computation
|
February 14, 2025
MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations
Shreya Gupta, Ethan F Bull-Vulpe, Henry Agnew, et al.
The Journal of Chemical Physics
|
August 1, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations
Marc Riera, Christopher Knight, Ethan F Bull-Vulpe, et al.
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Search research articles
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Showing results (1-10 of 8) with videos related to
Sort By:
Page
of 1
Journal of Chemical Theory and Computation
|
June 10, 2025
Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase
Ruihan Zhou, Ethan F Bull-Vulpe, Yuanhui Pan, et al.
Journal of Chemical Theory and Computation
|
May 30, 2023
MB-pol(2023): Sub-chemical Accuracy for Water Simulations from the Gas to the Liquid Phase
Xuanyu Zhu, Marc Riera, Ethan F Bull-Vulpe, et al.
The Journal of Chemical Physics
|
October 2, 2021
MB-Fit: Software infrastructure for data-driven many-body potential energy functions
Ethan F Bull-Vulpe, Marc Riera, Andreas W Götz, et al.
Journal of Chemical Theory and Computation
|
September 16, 2022
Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application
Ethan F Bull-Vulpe, Marc Riera, Sigbjørn L Bore, et al.
Annual Review of Physical Chemistry
|
February 12, 2026
From Potentials to Properties: Data-Driven Many-Body Simulations of Water and Aqueous Systems
Francesco Paesani, Richa Rashmi, Henry Agnew, et al.
Journal of Chemical Theory and Computation
|
October 14, 2024
Current Status of the MB-pol Data-Driven Many-Body Potential for Predictive Simulations of Water Across Different Phases
Etienne Palos, Ethan F Bull-Vulpe, Xuanyu Zhu, et al.
Journal of Chemical Theory and Computation
|
February 14, 2025
MBX V1.2: Accelerating Data-Driven Many-Body Molecular Dynamics Simulations
Shreya Gupta, Ethan F Bull-Vulpe, Henry Agnew, et al.
The Journal of Chemical Physics
|
August 1, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations
Marc Riera, Christopher Knight, Ethan F Bull-Vulpe, et al.
Page
of 1