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- W2012198183 startingPage "4291" @default.
- W2012198183 abstract "The unique physicochemical properties of water make it the most important molecule for life. Water molecules have many roles, direct and indirect, related to both biological structure and function. This paper: 1) reviews tools for the prediction of water conservation in and around protein active sites, by empirical (knowledge-based) algorithms and by methods based on thermodynamics principles; 2) reviews principles and approaches to predict pK(a) for both protein residue ensembles and for ligands; and 3) discusses the HINT biomolecular interaction model and forcefield - based on experimental measurements of LogP(o/w), the 1-octanol/water partition coefficient, which implicitly incorporates all solution phenomena like these, and others like tautomerism and entropy. Lastly, it must be considered that the real biological environment is a continuum of nano-states and it may not be possible to represent it as a single discrete all-atom model." @default.
- W2012198183 created "2016-06-24" @default.
- W2012198183 creator A5007894073 @default.
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- W2012198183 creator A5053183150 @default.
- W2012198183 creator A5070014816 @default.
- W2012198183 date "2013-05-01" @default.
- W2012198183 modified "2023-09-25" @default.
- W2012198183 title "Correct Protonation States and Relevant Waters = Better Computational Simulations?" @default.
- W2012198183 cites W116310202 @default.
- W2012198183 cites W144583103 @default.
- W2012198183 cites W145320874 @default.
- W2012198183 cites W1484366044 @default.
- W2012198183 cites W1496351645 @default.
- W2012198183 cites W1533988144 @default.
- W2012198183 cites W1546557734 @default.
- W2012198183 cites W1553684448 @default.
- W2012198183 cites W16918534 @default.
- W2012198183 cites W1722753864 @default.
- W2012198183 cites W1793492141 @default.
- W2012198183 cites W1964692994 @default.
- W2012198183 cites W1965239602 @default.
- W2012198183 cites W1965349185 @default.
- W2012198183 cites W1967698945 @default.
- W2012198183 cites W1967751997 @default.
- W2012198183 cites W1967809254 @default.
- W2012198183 cites W1968362510 @default.
- W2012198183 cites W1968899948 @default.
- W2012198183 cites W1969884384 @default.
- W2012198183 cites W1971652848 @default.
- W2012198183 cites W1972639869 @default.
- W2012198183 cites W1974274098 @default.
- W2012198183 cites W1974904894 @default.
- W2012198183 cites W1974909022 @default.
- W2012198183 cites W1974947009 @default.
- W2012198183 cites W1976469638 @default.
- W2012198183 cites W1976623517 @default.
- W2012198183 cites W1976787212 @default.
- W2012198183 cites W1978809115 @default.
- W2012198183 cites W1980410659 @default.
- W2012198183 cites W1981316712 @default.
- W2012198183 cites W1981385422 @default.
- W2012198183 cites W1981551983 @default.
- W2012198183 cites W1982440179 @default.
- W2012198183 cites W1983066351 @default.
- W2012198183 cites W1984231149 @default.
- W2012198183 cites W1984964811 @default.
- W2012198183 cites W1986143909 @default.
- W2012198183 cites W1987905567 @default.
- W2012198183 cites W1988472873 @default.
- W2012198183 cites W1988576626 @default.
- W2012198183 cites W1990866743 @default.
- W2012198183 cites W1992500214 @default.
- W2012198183 cites W1992786240 @default.
- W2012198183 cites W1992940633 @default.
- W2012198183 cites W1994414353 @default.
- W2012198183 cites W1994921798 @default.
- W2012198183 cites W1995017064 @default.
- W2012198183 cites W1995260626 @default.
- W2012198183 cites W1996635036 @default.
- W2012198183 cites W1996734800 @default.
- W2012198183 cites W1996757935 @default.
- W2012198183 cites W1996760509 @default.
- W2012198183 cites W1998486888 @default.
- W2012198183 cites W1999102676 @default.
- W2012198183 cites W2003516919 @default.
- W2012198183 cites W2004145462 @default.
- W2012198183 cites W2005111228 @default.
- W2012198183 cites W2005240241 @default.
- W2012198183 cites W2005647584 @default.
- W2012198183 cites W2006567571 @default.
- W2012198183 cites W2007584318 @default.
- W2012198183 cites W2007965478 @default.
- W2012198183 cites W2008061170 @default.
- W2012198183 cites W2008246496 @default.
- W2012198183 cites W2010426671 @default.
- W2012198183 cites W2011201847 @default.
- W2012198183 cites W2011314519 @default.
- W2012198183 cites W2012123563 @default.
- W2012198183 cites W2012707864 @default.
- W2012198183 cites W2014042350 @default.
- W2012198183 cites W2014838499 @default.
- W2012198183 cites W2015283914 @default.
- W2012198183 cites W2015461838 @default.
- W2012198183 cites W2016325312 @default.
- W2012198183 cites W2016460333 @default.
- W2012198183 cites W2018249267 @default.
- W2012198183 cites W2019574809 @default.
- W2012198183 cites W2019914570 @default.
- W2012198183 cites W2020289337 @default.
- W2012198183 cites W2020405262 @default.
- W2012198183 cites W2020768312 @default.
- W2012198183 cites W2021114413 @default.
- W2012198183 cites W2022339517 @default.
- W2012198183 cites W2022618280 @default.
- W2012198183 cites W2023139079 @default.
- W2012198183 cites W2023186508 @default.