Study of interactions between metal ions and protein model compounds by energy decomposition analyses and the AMOEBA force field

Por Jing, Zhifeng, Qi, Rui, Liu, Chengwen, Ren, Pengyu
Publicado no J Chem Phys (2017)

Elucidating the Phosphate Binding Mode of PBP: The Critical Effect of Buffer Solution

Por Qi, Rui, Jing, Zhifeng, Liu, Chengwen, Piquemal, Jean-Philip, Dalby, Kevin N., Ren, Pengyu
Publicado no J Phys Chem B (2018)

AMOEBA Polarizable Atomic Multipole Force Field for Nucleic Acids

Por Zhang, Changsheng, Lu, Chao, Jing, Zhifeng, Wu, Chuanjie, Piquemal, Jean-Philip, Ponder, Jay W., Ren, Pengyu
Publicado no J Chem Theory Comput (2018)

Biocompatible and Blood-Brain Barrier Permeable Carbon Dots for Inhibition of Aβ Fibrillation and Toxicity, and BACE1 Activity

Por Han, Xu, Jing, Zhifeng, Wu, Wei, Zou, Bing, Peng, Zhili, Ren, Pengyu, Wikramanayake, Athula, Lu, Zhongmin, Leblanc, Roger M.
Publicado no Nanoscale (2017)

Calculating binding free energies of host-guest systems using AMOEBA polarizable force field

Por Bell, David R., Qi, Rui, Jing, Zhifeng, Xiang, Jin Yu, Mejias, Christopher, Schnieders, Michael J., Ponder, Jay W., Ren, Pengyu
Publicado no Phys Chem Chem Phys (2016)

Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields

Por 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
Publicado no Chem Sci (2017)