Matches in SemOpenAlex for { <https://semopenalex.org/work/W1999751873> ?p ?o ?g. }
- W1999751873 endingPage "12374" @default.
- W1999751873 startingPage "12360" @default.
- W1999751873 abstract "Weak and ultraweak protein–protein association play a role in molecular recognition and can drive spontaneous self-assembly and aggregation. Such interactions are difficult to detect experimentally, and are a challenge to the force field and sampling technique. A method is proposed to identify low-population protein–protein binding modes in aqueous solution. The method is designed to identify preferential first-encounter complexes from which the final complex(es) at equilibrium evolve. A continuum model is used to represent the effects of the solvent, which accounts for short- and long-range effects of water exclusion and for liquid-structure forces at protein/liquid interfaces. These effects control the behavior of proteins in close proximity and are optimized on the basis of binding enthalpy data and simulations. An algorithm is described to construct a biasing function for self-adaptive configurational-bias Monte Carlo of a set of interacting proteins. The function allows mixing large and local changes in the spatial distribution of proteins, thereby enhancing sampling of relevant microstates. The method is applied to three binary systems. Generalization to multiprotein complexes is discussed." @default.
- W1999751873 created "2016-06-24" @default.
- W1999751873 creator A5033513737 @default.
- W1999751873 creator A5078572190 @default.
- W1999751873 creator A5091353022 @default.
- W1999751873 date "2013-10-07" @default.
- W1999751873 modified "2023-09-25" @default.
- W1999751873 title "Specific and Non-Specific Protein Association in Solution: Computation of Solvent Effects and Prediction of First-Encounter Modes for Efficient Configurational Bias Monte Carlo Simulations" @default.
- W1999751873 cites W1485359675 @default.
- W1999751873 cites W1565036272 @default.
- W1999751873 cites W1592308499 @default.
- W1999751873 cites W1964647868 @default.
- W1999751873 cites W1968693600 @default.
- W1999751873 cites W1975146595 @default.
- W1999751873 cites W1975866421 @default.
- W1999751873 cites W1976446303 @default.
- W1999751873 cites W1977949865 @default.
- W1999751873 cites W1990964057 @default.
- W1999751873 cites W1991017182 @default.
- W1999751873 cites W1994643636 @default.
- W1999751873 cites W1997310186 @default.
- W1999751873 cites W1997477098 @default.
- W1999751873 cites W1999394429 @default.
- W1999751873 cites W2000733905 @default.
- W1999751873 cites W2003670327 @default.
- W1999751873 cites W2005679019 @default.
- W1999751873 cites W2006404858 @default.
- W1999751873 cites W2007175696 @default.
- W1999751873 cites W2007398678 @default.
- W1999751873 cites W2007843563 @default.
- W1999751873 cites W2008477399 @default.
- W1999751873 cites W2011384774 @default.
- W1999751873 cites W2013354813 @default.
- W1999751873 cites W2014476426 @default.
- W1999751873 cites W2015517515 @default.
- W1999751873 cites W2018410079 @default.
- W1999751873 cites W2019057425 @default.
- W1999751873 cites W2019213007 @default.
- W1999751873 cites W2021898191 @default.
- W1999751873 cites W2022923181 @default.
- W1999751873 cites W2023387870 @default.
- W1999751873 cites W2025157895 @default.
- W1999751873 cites W2025947203 @default.
- W1999751873 cites W2029375222 @default.
- W1999751873 cites W2029930712 @default.
- W1999751873 cites W2032352900 @default.
- W1999751873 cites W2033558148 @default.
- W1999751873 cites W2033924510 @default.
- W1999751873 cites W2034795511 @default.
- W1999751873 cites W2035595951 @default.
- W1999751873 cites W2036390316 @default.
- W1999751873 cites W2037027640 @default.
- W1999751873 cites W2043560137 @default.
- W1999751873 cites W2046769561 @default.
- W1999751873 cites W2051740084 @default.
- W1999751873 cites W2052444145 @default.
- W1999751873 cites W2055149645 @default.
- W1999751873 cites W2057688439 @default.
- W1999751873 cites W2059468034 @default.
- W1999751873 cites W2062764711 @default.
- W1999751873 cites W2063810968 @default.
- W1999751873 cites W2066923537 @default.
- W1999751873 cites W2072073580 @default.
- W1999751873 cites W2074104861 @default.
- W1999751873 cites W2078688023 @default.
- W1999751873 cites W2078749675 @default.
- W1999751873 cites W2080563488 @default.
- W1999751873 cites W2082840184 @default.
- W1999751873 cites W2086545139 @default.
- W1999751873 cites W2088908206 @default.
- W1999751873 cites W2093149326 @default.
- W1999751873 cites W2101181377 @default.
- W1999751873 cites W2103994532 @default.
- W1999751873 cites W2110559151 @default.
- W1999751873 cites W2112473106 @default.
- W1999751873 cites W2112547027 @default.
- W1999751873 cites W2113236888 @default.
- W1999751873 cites W2116117181 @default.
- W1999751873 cites W2116929165 @default.
- W1999751873 cites W2116963147 @default.
- W1999751873 cites W2116967280 @default.
- W1999751873 cites W2118864235 @default.
- W1999751873 cites W2123998092 @default.
- W1999751873 cites W2131187223 @default.
- W1999751873 cites W2131736580 @default.
- W1999751873 cites W2131754023 @default.
- W1999751873 cites W2132262459 @default.
- W1999751873 cites W2146827468 @default.
- W1999751873 cites W2147023284 @default.
- W1999751873 cites W2153383064 @default.
- W1999751873 cites W2164168511 @default.
- W1999751873 cites W2167506192 @default.
- W1999751873 cites W2324660492 @default.
- W1999751873 cites W2326319065 @default.
- W1999751873 cites W2334431195 @default.
- W1999751873 cites W2478579739 @default.
- W1999751873 cites W3101392086 @default.
- W1999751873 cites W3101472952 @default.