Integrated Modeling Program, Applied Chemical Theory (IMPACT)
By J. Banks, Hege S. Beard, Yixiang X. Cao, A. Cho, Wolfgang Damm, R. Farid, Anthony K. Felts, T. Halgren, Daniel T. Mainz, J. Maple and 8 more. Journal of Computational Chemistry, 2005
1,390 citations recorded by the source corpus.
Subfields: Computational Theory and Mathematics, Molecular Biology, Spectroscopy
View Paper: https://www.semanticscholar.org/paper/e6d725c54ea29238a687575596c91c31dcc0e358
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In Computational Theory and Mathematics
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Citations in the corpus
- ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers (2010, methodology): “8 By default, ring systems are searched using 1000 Monte Carlo torsional sampling search steps (MCMM) with molecular mechanics minimization using either the MMFFs 54 or the OPLS_2005 force field 55 and the GB/SA solvation model.”
- Biological and synthetic membranes: What can be learned from a coarse-grained description? (2006, background): “xpression and the fact that the local normal n is collinear to △R in three dimensional space, one obtains H = κ 2 Z d2A H2 = κ 2 Z d2A (△R)2 (64) = κ 2 X i 1 σi X j∈n.n.(i) σij lij (Ri −Rj) 2 (65) for γ = 0. We have omitted the integral over the Gaussian curvature which does not depend on the me”
- Atomistic Description of Ionic Diffusion in PEO–LiTFSI: Effect of Temperature, Molecular Weight, and Ionic Concentration (2018, positive): “Charges on the polymer were taken directly from the OPLS2005FF.(2) Table S1.”