Search Results - "Ren, Pengyu Y."

Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics by Marjolin, Aude, Gourlaouen, Christophe, Clavaguéra, Carine, Ren, Pengyu Y., Piquemal, Jean-Philip, Dognon, Jean-Pierre

“…The hydration free energies, structures, and dynamics of open- and closed-shell trivalent lanthanide and actinide metal cations are studied using molecular…”
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields by Lagardère, Louis, Jolly, Luc-Henri, Lipparini, Filippo, Aviat, Félix, Stamm, Benjamin, Jing, Zhifeng F, Harger, Matthew, Torabifard, Hedieh, Cisneros, G Andrés, Schnieders, Michael J, Gresh, Nohad, Maday, Yvon, Ren, Pengyu Y, Ponder, Jay W, Piquemal, Jean-Philip

“…We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable…”
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Scalable improvement of SPME multipolar electrostatics in anisotropic polarizable molecular mechanics using a general short-range penetration correction up to quadrupoles by Narth, Christophe, Lagardère, Louis, Polack, Étienne, Gresh, Nohad, Wang, Qiantao, Bell, David R., Rackers, Joshua A., Ponder, Jay W., Ren, Pengyu Y., Piquemal, Jean-Philip

“…We propose a general coupling of the Smooth Particle Mesh Ewald SPME approach for distributed multipoles to a short‐range charge penetration correction…”
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Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies by Marjolin, Aude, Gourlaouen, Christophe, Clavaguéra, Carine, Ren, Pengyu Y., Wu, Johnny C., Gresh, Nohad, Dognon, Jean-Pierre, Piquemal, Jean-Philip

“…In this contribution, we focused on the use of polarizable force fields to model the structural, energetic, and thermodynamical properties of lanthanides and…”
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fieldsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04531j by Lagardère, Louis, Jolly, Luc-Henri, Lipparini, Filippo, Aviat, Félix, Stamm, Benjamin, Jing, Zhifeng F, Harger, Matthew, Torabifard, Hedieh, Cisneros, G. Andrés, Schnieders, Michael J, Gresh, Nohad, Maday, Yvon, Ren, Pengyu Y, Ponder, Jay W, Piquemal, Jean-Philip

“…We present Tinker-HP, a massively MPI parallel package dedicated to classical molecular dynamics (MD) and to multiscale simulations, using advanced polarizable…”
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Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04531j by Lagardère, Louis, Jolly, Luc-Henri, Lipparini, Filippo, Aviat, Félix, Stamm, Benjamin, Jing, Zhifeng F., Harger, Matthew, Torabifard, Hedieh, Cisneros, G. Andrés, Schnieders, Michael J., Gresh, Nohad, Maday, Yvon, Ren, Pengyu Y., Ponder, Jay W., Piquemal, Jean-Philip

“…Tinker-HP is massively parallel software dedicated to polarizable molecular dynamics. We present Tinker-HP, a massively MPI parallel package dedicated to…”
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