3D molecule generation by denoising voxel grids

Pedro H. O. Pinheiro, Joshua A. Rackers, J. Kleinhenz, Michael Maser, O. Mahmood, Andrew Watkins, Stephen Ra, Vishnu Sresht, Saeed Saremi

arXiv.org, 2023

Predicting accurate ab initio DNA electron densities with equivariant neural networks.

Alex J. Lee, Joshua A. Rackers, William P. Bricker

Biophysical Journal, 2022

Classical Exchange Polarization: An Anisotropic Variable Polarizability Model

Moses KJ Chung, Zhi Wang, Joshua A Rackers, Jay W Ponder

The Journal of Physical Chemistry B, vol. 126, ACS Publications, 2022, pp. 7579--7594

A recipe for cracking the quantum scaling limit with machine learned electron densities

Joshua A. Rackers, Lucas Tecot, M. Geiger, T. Smidt

Machine Learning: Science and Technology, 2022

Classical Exchange Polarization: An Anisotropic Variable Polarizability Model.

Moses K. J. Chung, Zhi Wang, Joshua A. Rackers, J. Ponder

Journal of Physical Chemistry B, 2022

Hierarchical Learning in Euclidean Neural Networks

Joshua A Rackers, Pranav Rao

arXiv preprint arXiv:2210.04766, 2022

Cracking the Quantum Scaling Limit with Machine Learned Electron Densities

Joshua A Rackers, Lucas Tecot, Mario Geiger, Tess E Smidt

arXiv preprint arXiv:2201.03726, 2022

Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets.

Shivesh Pathak, I. López, Alex J. Lee, William P. Bricker, R. L. Fernández, S. Lehtola, Joshua A. Rackers

Journal of Chemical Physics, 2022

Water in an External Electric Field: Comparing Charge Distribution Methods Using ReaxFF Simulations.

Jason P. Koski, S. Moore, R. Clay, Kurt A. O'Hearn, H. Aktulga, Mark A. Wilson, Joshua A. Rackers, J. Lane, N. Modine

Journal of Chemical Theory and Computation, 2021

Thermodynamics of ion binding and occupancy in potassium channels

Zhifeng Jing, Joshua A Rackers, Lawrence Pratt, Chengwen Liu, Susan B Rempe, Pengyu Ren

Chemical Science, Royal Society of Chemistry, 2021

Polarizable Water Potential Derived from a Model Electron Density.

Joshua A. Rackers, Roseane R Silva, Zhi Wang, J. Ponder

Journal of Chemical Theory and Computation, 2021

Polarizable Water Potential Derived from a Model Electron Density

Joshua A Rackers, Roseane R Silva, Zhi Wang, Jay W Ponder

Journal of Chemical Theory and Computation, American Chemical Society, 2021

Thermodynamics of ion binding and occupancy in potassium channels†

Zhifeng Jing, Joshua A. Rackers, L. Pratt, Chengwen Liu, S. Rempe, Pengyu Y. Ren

Chemical Science, 2021

Classical Pauli repulsion: An anisotropic, atomic multipole model.

Joshua A. Rackers, J. Ponder

Journal of Chemical Physics, 2019

A Physics-Based Intermolecular Potential for Biomolecular Simulation

Joshua A Rackers

Washington University in St. Louis, 2019

Classical Pauli repulsion: An anisotropic, atomic multipole model

Joshua A Rackers, Jay W Ponder

The Journal of chemical physics, vol. 150, AIP Publishing, 2019, p. 084104

A physically grounded damped dispersion model with particle mesh Ewald summation.

Joshua A. Rackers, Chengwen Liu, Pengyu Y. Ren, J. Ponder

Journal of Chemical Physics, 2018

Tinker 8: Software Tools for Molecular Design.

Joshua A. Rackers, Zhi Wang, Chao Lu, Marie L. Laury, Louis Lagardère, M. Schnieders, Jean‐Philip Piquemal, Pengyu Y. Ren, J. Ponder

Journal of Chemical Theory and Computation, 2018

A physically grounded damped dispersion model with particle mesh Ewald summation

Joshua A Rackers, Chengwen Liu, Pengyu Ren, Jay W Ponder

The Journal of chemical physics, vol. 149, AIP Publishing, 2018, p. 084115

Tinker 8: software tools for molecular design

Joshua A Rackers, Zhi Wang, Chao Lu, Marie L Laury, Louis Lagardère, Michael J Schnieders, Jean-Philip Piquemal, Pengyu Ren, Jay W Ponder

Journal of chemical theory and computation, vol. 14, American Chemical Society, 2018, pp. 5273--5289

An optimized charge penetration model for use with the AMOEBA force field

Joshua A Rackers, Qiantao Wang, Chengwen Liu, Jean-Philip Piquemal, Pengyu Ren, Jay W Ponder

Physical Chemistry Chemical Physics, vol. 19, Royal Society of Chemistry, 2017, pp. 276--291

An optimized charge penetration model for use with the AMOEBA force field.

Joshua A. Rackers, Qiantaoa Wang, Chengwen Liu, Jean‐Philip Piquemal, Pengyu Y. Ren, J. Ponder

Physical Chemistry, Chemical Physics - PCCP, 2016

Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles

Christophe Narth, Louis Lagard{\`e}re, {\'E}tienne Polack, Nohad Gresh, Qiantao Wang, David R Bell, Joshua A Rackers, Jay W Ponder, Pengyu Y Ren, Jean-Philip Piquemal

Journal of computational chemistry, vol. 37, 2016, pp. 494--506

General Model for Treating Short-Range Electrostatic Penetration in a Molecular Mechanics Force Field

Qiantaoa Wang, Joshua A. Rackers, Chenfeng He, R. Qi, C. Narth, Louis Lagardère, N. Gresh, J. Ponder, Jean‐Philip Piquemal, Pengyu Y. Ren

Journal of Chemical Theory and Computation, 2015

General model for treating short-range electrostatic penetration in a molecular mechanics force field

Qiantao Wang, Joshua A Rackers, Chenfeng He, Rui Qi, Christophe Narth, Louis Lagardere, Nohad Gresh, Jay W Ponder, Jean-Philip Piquemal, Pengyu Ren

Journal of chemical theory and computation, vol. 11, ACS Publications, 2015, pp. 2609--2618