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Development of a Polarizable Force Field For Proteins via Ab Initio Quantum Chemistry: First Generation Model and Gas Phase Tests

We present results of developing a methodology suitable for producing molecular mechanics force fields with explicit treatment of electrostatic polarization for proteins and other molecular system of biological interest. The technique allows simulation of realistic-size systems. Employing high-level...

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Detaylı Bibliyografya
Asıl Yazarlar: KAMINSKI, GEORGE A., STERN, HARRY A., BERNE, B. J., FRIESNER, RICHARD A., CAO, YIXIANG X., MURPHY, ROBERT B., ZHOU, RUHONG, HALGREN, THOMAS A.
Materyal Türü: Artigo
Dil:Inglês
Baskı/Yayın Bilgisi: 2002
Konular:
Online Erişim:https://ncbi.nlm.nih.gov/pmc/articles/PMC3963406/
https://ncbi.nlm.nih.gov/pubmed/12395421
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.10125
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