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Volumn 30, Issue 16, 2009, Pages 2706-2711

Increasing the time step with mass scaling in born-oppenheimer ab Initio QM/MM molecular dynamics simulations

Author keywords

Ab initio QM MM method; Free energy profile; Molecular dynamics simulation; Time step; Umbrella sampling

Indexed keywords

AB INITIO; AB INITIO QM/MM METHOD; BORN-OPPENHEIMER; COMPLEX SYSTEMS; COMPUTATIONAL COSTS; ENZYME REACTION; MASS SCALING; MD SIMULATION; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; QM/MM MD SIMULATIONS; REACTION FREE ENERGY; SCALING METHOD; SIMULATION RESULT; SOLUTION REACTION; STATE-OF-THE-ART APPROACH; TEST CASE; TIME STEP; UMBRELLA SAMPLING;

EID: 70349895348     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21296     Document Type: Article
Times cited : (28)

References (56)
  • 26
  • 44
    • 0027971670 scopus 로고
    • Hase, W. L. Science 1994, 266, 998.
    • (1994) Science , vol.266 , pp. 998
    • Hase, W.L.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.