Matches in SemOpenAlex for { <https://semopenalex.org/work/W2749873612> ?p ?o ?g. }
- W2749873612 endingPage "395" @default.
- W2749873612 startingPage "388" @default.
- W2749873612 abstract "Atomistic simulations have become one of the main approaches to study the chemistry and dynamics of biomolecular systems in solution. Chemical modelling is a powerful way to understand biochemistry, with a number of different programs available to perform specialized calculations. We present here Q6, a new version of the Q software package, which is a generalized package for empirical valence bond, linear interaction energy, and other free energy calculations. In addition to general technical improvements, Q6 extends the reach of the EVB implementation to fast approximations of quantum effects, extended solvent descriptions and quick estimation of the contributions of individual residues to changes in the activation free energy of reactions." @default.
- W2749873612 created "2017-08-31" @default.
- W2749873612 creator A5022009203 @default.
- W2749873612 creator A5037555455 @default.
- W2749873612 creator A5055674495 @default.
- W2749873612 creator A5057678554 @default.
- W2749873612 creator A5058036859 @default.
- W2749873612 creator A5067167737 @default.
- W2749873612 creator A5067287481 @default.
- W2749873612 creator A5067881816 @default.
- W2749873612 creator A5084349766 @default.
- W2749873612 date "2018-01-01" @default.
- W2749873612 modified "2023-10-17" @default.
- W2749873612 title "Q6: A comprehensive toolkit for empirical valence bond and related free energy calculations" @default.
- W2749873612 cites W1415362898 @default.
- W2749873612 cites W1523920293 @default.
- W2749873612 cites W1558188591 @default.
- W2749873612 cites W1573009101 @default.
- W2749873612 cites W1962067433 @default.
- W2749873612 cites W1962880044 @default.
- W2749873612 cites W1966780484 @default.
- W2749873612 cites W1974167806 @default.
- W2749873612 cites W1976499671 @default.
- W2749873612 cites W1982680156 @default.
- W2749873612 cites W1986752140 @default.
- W2749873612 cites W1988809837 @default.
- W2749873612 cites W1989686471 @default.
- W2749873612 cites W1992425023 @default.
- W2749873612 cites W1998747346 @default.
- W2749873612 cites W1999095775 @default.
- W2749873612 cites W1999949048 @default.
- W2749873612 cites W2007544837 @default.
- W2749873612 cites W2008210326 @default.
- W2749873612 cites W2014967136 @default.
- W2749873612 cites W2027987013 @default.
- W2749873612 cites W2029102324 @default.
- W2749873612 cites W2031101869 @default.
- W2749873612 cites W2031972197 @default.
- W2749873612 cites W2033906450 @default.
- W2749873612 cites W2035266068 @default.
- W2749873612 cites W2035830350 @default.
- W2749873612 cites W2036138475 @default.
- W2749873612 cites W2037684712 @default.
- W2749873612 cites W2042504321 @default.
- W2749873612 cites W2044150039 @default.
- W2749873612 cites W2044656372 @default.
- W2749873612 cites W2046950094 @default.
- W2749873612 cites W2050333027 @default.
- W2749873612 cites W2053152479 @default.
- W2749873612 cites W2054881399 @default.
- W2749873612 cites W2058938611 @default.
- W2749873612 cites W2059212850 @default.
- W2749873612 cites W2059703010 @default.
- W2749873612 cites W2064544710 @default.
- W2749873612 cites W2064553470 @default.
- W2749873612 cites W2067406958 @default.
- W2749873612 cites W2077241344 @default.
- W2749873612 cites W2078107601 @default.
- W2749873612 cites W2079487727 @default.
- W2749873612 cites W2080131977 @default.
- W2749873612 cites W2083101591 @default.
- W2749873612 cites W2086786922 @default.
- W2749873612 cites W2088386322 @default.
- W2749873612 cites W2089728748 @default.
- W2749873612 cites W2091394431 @default.
- W2749873612 cites W2093701962 @default.
- W2749873612 cites W2095451093 @default.
- W2749873612 cites W2106140689 @default.
- W2749873612 cites W2112940941 @default.
- W2749873612 cites W2115577316 @default.
- W2749873612 cites W2122199548 @default.
- W2749873612 cites W2124286211 @default.
- W2749873612 cites W2128572087 @default.
- W2749873612 cites W2132629607 @default.
- W2749873612 cites W2144288821 @default.
- W2749873612 cites W2146783323 @default.
- W2749873612 cites W2150220189 @default.
- W2749873612 cites W2162166182 @default.
- W2749873612 cites W2164497185 @default.
- W2749873612 cites W2166065039 @default.
- W2749873612 cites W2166484333 @default.
- W2749873612 cites W2171571841 @default.
- W2749873612 cites W2180719249 @default.
- W2749873612 cites W2237773377 @default.
- W2749873612 cites W2300835876 @default.
- W2749873612 cites W2316240375 @default.
- W2749873612 cites W2323178299 @default.
- W2749873612 cites W2327345284 @default.
- W2749873612 cites W2404280981 @default.
- W2749873612 cites W2411575589 @default.
- W2749873612 cites W2420659973 @default.
- W2749873612 cites W2463492870 @default.
- W2749873612 cites W2518235065 @default.
- W2749873612 cites W2567044706 @default.
- W2749873612 cites W2612590457 @default.
- W2749873612 cites W2726292843 @default.
- W2749873612 cites W2730025267 @default.
- W2749873612 cites W2739209077 @default.