MBO(N)D: A multibody method for long-time molecular dynamics simulations

Autor: Donovan N. Chin, Robert J. Nagle, Howard E. Alper, Kim B. Blair, Oren Becker, David N. Haney, Valeri I. Karlov, Leo S. D. Caves, Hon M. Chun, Masakatsu Watanabe, Keto Soosaar, Barry L. Farmer, Carlos E. Padilla

Publikováno v: Journal of Computational Chemistry. 21:159-184

A modeling approach that can significantly speed up the dynamics simulation of large molecular systems is presented herein. A multigranular modeling approach, whereby different parts of the molecule are modeled at different levels of detail, is enabl

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fb33d3ba1864860aa4afdde631a27a39
https://doi.org/10.1002/(sici)1096-987x(200002)21:3<159::aid-jcc1>3.0.co

Rational Drug Design

Autor: Abby Parrill, M. Rami Reddy, Abby L. Parrill, J. D. Hirst, B. Dominy, Z. Guo, M. Vieth, C. L. Brooks, Lu Wang, Mats A. L. Eriksson, Jed Pitera, Peter A. Kollman, Jian Shen, Robert S. DeWitte, Eugene I. Shakhnovich, Donovan Chin, David N. Haney, Katya Delak, Hon M. Chun, Carlos E. Padilla, Mark D. Erion, Gregory D. Hawkins, Jiabo Li, Tianhai (Tony) Zhu, Candee C. Chambers, David J. Giesen, Daniel A. Liotard, Christopher J. Cramer, Donald G. Truhlar, Sherin S. Abdel-Meguid, Baoguang Zhao, Ward W. Smith, Cheryl A. Hanson, Judith LaLonde, Thomas Carr, Karla D'Alessio, Michael S. McQueney, H.-J. Oh, Scott K. Thompson, Daniel F. Veber, Dennis S. Yamashita, K. Raghavan, Scott D. Kahn, John K. Buolamwini, Joong-Youn Shim, Elizabeth R. Collantes, William J. Welsh, Allyn C. Howlett, B. G. Rao, C. T. Baker, J. T. Court, D. D. Deininger, J. P. Griffith, E. E. Kim, J. L. Kim, B. Li, S. Pazhanisamy, F. G. Salituro, W. C. Schairer, R. D. Tung, A. Tropsha, S. J. Cho, W. Zheng, Trevor W. Heritage, David R. Lowis, Arup K. Ghose, Veharkad N. Viswanadhan, John J. Wendolo