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Facilitating ab initio QM/MM free energy simulations by Gaussian process regression with derivative observations.
Snyder, Ryan; Kim, Bryant; Pan, Xiaoliang; Shao, Yihan; Pu, Jingzhi.
Affiliation
  • Snyder R; Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, 402 N. Blackford St., Indianapolis, IN 46202, USA. jpu@iupui.edu.
  • Kim B; Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, 402 N. Blackford St., Indianapolis, IN 46202, USA. jpu@iupui.edu.
  • Pan X; Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Pkwy, Norman, OK 73019, USA. yihan.shao@ou.edu.
  • Shao Y; Department of Chemistry and Biochemistry, University of Oklahoma, 101 Stephenson Pkwy, Norman, OK 73019, USA. yihan.shao@ou.edu.
  • Pu J; Department of Chemistry and Chemical Biology, Indiana University-Purdue University Indianapolis, 402 N. Blackford St., Indianapolis, IN 46202, USA. jpu@iupui.edu.
Phys Chem Chem Phys ; 24(41): 25134-25143, 2022 Oct 27.
Article in En | MEDLINE | ID: mdl-36222412
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Quantum Theory / Molecular Dynamics Simulation Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2022 Document type: Article Affiliation country:
Fulltext
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Full text: 1 Collection: 01-internacional Database: MEDLINE Main subject: Quantum Theory / Molecular Dynamics Simulation Language: En Journal: Phys Chem Chem Phys Journal subject: BIOFISICA / QUIMICA Year: 2022 Document type: Article Affiliation country: