ABINIT-MP swMATH ID: 10528 Software Authors: Komeiji, Yuto; Inadomi, Yuichi; Nakano, Tatsuya Description: PEACH 4 with ABINIT-MP: a general platform for classical and quantum simulations of biological molecules. A program package for molecular simulations of biological molecules was developed. The package, “PEACH version 4 with ABINIT-MP version 20021029”, was constructed by incorporating ABINIT-MP, a program for the fragment molecular orbital (FMO) method [{it K. Kitaura} et al., Chem. Phys. Lett. 313, 701–706 (1999)], into PEACH, a program package for classical molecular dynamics simulations (MD). A few capabilities of the package were demonstrated. First, the high parallel efficiency of FMO was demonstrated in a single point calculation of a protein. Second, FMO-MD simulations [{it Y. Komeiji}, ibid. 342–347 (2003)] of a peptide were performed with and without explicit solvent, and the simulations showed the influence of the solvent on the electronic state of the peptide. Homepage: https://www.ncbi.nlm.nih.gov/pubmed/15185673 Keywords: program package Related Software: PEACH; GAMESS; AutoDock; TRANSFAC; KEGG; DOCK Cited in: 3 Publications all top 5 Cited by 13 Authors 2 Komeiji, Yuto 2 Nakano, Tatsuya 1 Aizawa, Masahiro 1 Amari, Shinji 1 Fedorov, Dmitri G. 1 Inadomi, Yuichi 1 Iwasawa, Yoshio 1 Kanazawa, Kenji 1 Kitaura, Kazuo 1 Nakata, Kotoko 1 Nemoto, Tadashi 1 Uebayasi, Masami 1 Zhang, Junwei Cited in 1 Serial 3 Computational Biology and Chemistry Cited in 3 Fields 3 Biology and other natural sciences (92-XX) 1 Computer science (68-XX) 1 Quantum theory (81-XX) Citations by Year