The Reference Interaction Site Model Integrated Calculator (RISMiCal) program package for nano- and biomaterials design

Research output: Contribution to journalConference article

Abstract

Solvent molecules play an essential role in various chemical, physical, and biological processes in solution phase. The reference interaction site model (RISM) and its three-dimensional extension (3D-RISM) are powerful tools for considering the solvation effect on chemical reactions, biological functions, and structure formation upon coupling with the quantum chemistry electronic structure theory and/or molecular dynamics simulation technique. We recently developed the reference interaction site model integrated calculator (RISMiCal) program package based on the RISM and 3D-RISM theories, which has interfaces for external programs such as GAMESS and Tinker. The features of the RISMiCal package are reviewed here.

Original languageEnglish
Article number012062
JournalIOP Conference Series: Materials Science and Engineering
Volume773
Issue number1
DOIs
Publication statusPublished - Mar 4 2020
Event2nd International Conference on Materials Research and Innovation, ICMARI 2019 - Bangkok, Thailand
Duration: Dec 16 2019Dec 18 2019

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Engineering(all)

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