发明名称 SELF-GUIDED MOLECULAR DYNAMICS SIMULATION FOR EFFICIENT CONFORMATIONAL SEARCH
摘要 A method of forming a generated conformation of a molecular system comprising generating a molecular dynamics trajectory of said molecular system, wherein said trajectory is initiated by assigning to each atom in said molecular system a set of initial parameters comprising an initial velocity vector and an initial conformation wherein each atom in said molecular system is disposed in an initial position, and wherein said molecular dynamics trajectory is propagated by a computational procedure comprising: (a) calculating a current force exerted on each atom (i) by calculating a derivative of an energy function describing interactions between said atom (i) and other atoms in said molecule; (b) determining a guiding force gi describing an average along a portion of said trajectory of a force exerted on said atom (i); (c) determining a current position and velocity of said atom (i) by ajusting said previous position and velocity according to the equation miai = fi, wherein mi is the mass of atom (i), ai is an acceleration of atom (i) and fi is a force obtained by adding said current force calculated in (a) and said guiding force determined in (b); (d) replacing said previous position and velocity of said atom (i) with said current position and velocity of said atom (i); (e) repeating steps (a) to (d) for one or more iterations to generate said trajectory; and (f) forming said generated conformation by disposing the atoms of said molecule in respective current positions obtained during a given iteration; and processing said generated conformation to determine a structural, energetic, thermodynamic or kinetic property of said molecular system.
申请公布号 WO0010067(A2) 申请公布日期 2000.02.24
申请号 WO1999US18302 申请日期 1999.08.13
申请人 GEORGETOWN UNIVERSITY;WU, XIONG-WU;WANG, SHAOMENG 发明人 WU, XIONG-WU;WANG, SHAOMENG
分类号 G06F17/50;G06F19/16;(IPC1-7):G06F/ 主分类号 G06F17/50
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