| MOIL - A PROGRAM FOR SIMULATIONS OF MACROMOLECULES | |
| Elber, R. ; Roitberg, A. ; Simmerling, C. ; Goldstein, R. ; Li, H. Y. ; Verkhivker, G. ; Keasar, C. ; Zhang, J. ; Ulitsky, A. ; Li HY(李海燕) | |
| 1995 | |
| 关键词 | MOLECULAR DYNAMICS MODELING ENERGY MINIMIZATION REACTION PATHS CURVE CROSSING LIBRARY OF SIMULATION PROGRAMS |
| 英文摘要 | A package of computer programs for molecular dynamics simulations-MOIL-is described. A flexible data structure enables the study of macromolecules with potentials consistent with the AMBER/OPLS force field. The supplied parameter set has proteins in mind. In addition to 'wide spread' applications such as energy, energy minimization, normal modes, dynamics and free energy calculations code is also provided to pursue less common applications. This includes reaction path calculations (in condensed phases), uses of the mean field approach for enhanced sampling (LES-locally enhanced sampling) and calculations of curve crossing using the Landau-Zener model. A brief review of the overall program is provided. A few modules are discussed in considerable detail. |
| 语种 | 英语 |
| 内容类型 | 期刊论文 |
| 源URL | [http://dspace.xmu.edu.cn/handle/2288/62189]  |
| 专题 | 化学化工－已发表论文 |
| 推荐引用方式 GB/T 7714 | Elber, R.,Roitberg, A.,Simmerling, C.,et al. MOIL - A PROGRAM FOR SIMULATIONS OF MACROMOLECULES[J],1995. |
| APA | Elber, R..,Roitberg, A..,Simmerling, C..,Goldstein, R..,Li, H. Y..,...&李海燕.(1995).MOIL - A PROGRAM FOR SIMULATIONS OF MACROMOLECULES.. |
| MLA | Elber, R.,et al."MOIL - A PROGRAM FOR SIMULATIONS OF MACROMOLECULES".(1995). |
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