||Linux (RedHat, CentOS, etc.), Windows7/8/8.1/10
||Haruki Nakamura (Institute for Protein Research, Osaka University), Yoshifumi Fukunishi (National Institute for Advanced Industrial Science and Technology), Akinori Kidera (Graduate School of Medical Life Science, Yokohama City University), Bhaskar Dasgupta (JBIC), Eiji Kanamori (Hitachi solutions, Ltd), Ikuo Fukuda (Institute for Protein Research, Osaka University), Jae-Gil Kim (JBIC), Junichi Higo (Institute for Protein Research, Osaka University), Kota Kasahara (College of Life Science, Ritsumeikan University), Mituhito Wada (Fujitsu, Co., Ltd), Narutoshi Kamiya (Graduate School of Simulation Studies, University of Hyogo), Satoru Kubota (Hitachi solutions East Japan, Ltd), Tadaaki Mashimo (IMSBio, Co., Ltd), Tohru Terada (Graduate School of Agricultutal and Life Sciences, The University of Tokyo), Yoshiaki Mikami (Hitachi solutions East Japan, Ltd), Yuichi Hashi (Hitachi solutions East Japan, Ltd)
||biomolecules, proteins, peptides, saccharides, small organic molecules, solutions
|Physical quantities that can be computed
||free energy, binding energy between proteins and small organic molecules, solubility
||molecular dynamics, drug docking/screening, molecular similarity comparison, regression analysis, principal component analysis
||Molecular dynamics simulation using a cosgene/psygene module supports MPI parallelization. Molecular dynamics simulation using a psygene-G/omegagene module supports CUDA parallelization (GPU parallelization).
||Cosgene MD simulation:
Y. Fukunishi, Y. Mikami, H. Nakamura. J. Phys. Chem. B. 107, 13201-13210 (2003).
Psygene-G MD simulation on GPU:
T. Mashimo, Y. Fukunishi, N. Kamiya, Y. Takano, I. Fukuda, H. Nakamura. J. Chem. Theory Comput.9, 5599-5609 (2013).
J. Higo, B. Dasgupta, T. Mashimo, K. Kasahara,Y. Fukunishi, H. Nakamura J. Comput. Chem. 36, 1489-1501 (2015).
N. Kamiya, T. Mashimo, Y. Takano, T. Kon, G. Kurisu, H. Nakamura, Protein Engineering, Design and Selection, 29, 317-326 (2016).
Omegagene MD simulation on GPU:
K. Kasahara, B. Ma, K. Goto, B. Dasgupta, J. Higo, I. Fukuda, T. Mashimo, Y. Akiyama, H. Nakamura, Biophysics and Physicobiology, in press.
Sivgene protein-ligand docking:
Y. Fukunishi, Y. Mikami, H. Nakamura. J. Mol. Graph. Model. 24, 34-45 (2005).
Sievgene NMR protein-ligand docking by NMR experimental data:
Y. Fukunishi, Y. Mizukoshi, K. Takeuchi, I. Shimada, H. Takahashi, H. Nakamura. J. Mol. Graph. Model. 31, 20-27 (2012).
Structure-based drug screening:
Y. Fukunishi, Y. Mikami, S. Kubota, H. Nakamura. J. Mol. Graph. Model. 25, 61-70 (2005).
Y. Fukunishi, S. Kubota, H. Nakamura. J. Chem. Inf. Model. 46, 2071-2084 (2006).
Ligand-based drug screening:
Y. Fukunishi, Y. Mikami, K. Takedomi, M. Yamanouchi, H. Shima, H. Nakamura. J. Med. Chem. 49, 523-533 (2006).
Y. Fukunishi, S. Hojo, H. Nakamura. J. Chem. Inf. Model. 46, 2610-2622 (2006).
T. Mashimo, Y. Fukunishi, M. Orita, N. Katayama, S. Fujita, H. Nakamura. International Journal of High Throughput Screening, 2010:1, 99-107 (2010).
Synthetic accessibility prediction:
Y. Fukunishi, T. Kurosawa, Y. Mikami, H. Nakamura. J. Chem. Inf. Model. 54, 3259-3267 (2014).
||myPresto provides both the Structure-Based Drug Development and the Ligand-Based Drug Development environments. The users can perform from hit screening to lead-generation in one program suit, since this suit provides from compound database for screening to MD simulation for compound detail validation. myPresto has been developed and opened since 2000, and it will be available to the future.
MPI/MPICH is needed for parallelized version of molecular dynamics (cosgene-MPI, psygene).
CUDA is needed for molecular dynamics simulation on GPUs (psygene-G/omeggagene).
The following commercial software supports GUI operation of myPresto on Linux/Windows/Mac.
MF myPresto: http://www.fiatlux.co.jp/product/lifescience/MFMYPRESTO/MFmyPresto-index.html(in Japanese)
The following database provides data of compounds in the myPresto format.