Matches in SemOpenAlex for { <https://semopenalex.org/work/W3159369737> ?p ?o ?g. }
- W3159369737 endingPage "31" @default.
- W3159369737 startingPage "1" @default.
- W3159369737 abstract "Abstract This article expounds on some of the current computational tools and programs available and the best practices associated with their use. A high‐level introduction, intended for both novices and the semi‐experienced, focusing on the more common programs used in scientific literature is the scope of this article. Both classical and quantum techniques are described. Classical methodologies include molecular dynamics, Monte Carlo, energy minimization methods, molecular docking, low‐mode, and homology modeling. Quantum chemistry techniques are also discussed, encompassing Hartree–Fock, Post‐Hartree–Fock theories, and Density Functional Theory along with associated basis sets. A summary is provided to give a general overview of common modeling software and their functionality." @default.
- W3159369737 created "2021-05-10" @default.
- W3159369737 creator A5010820732 @default.
- W3159369737 creator A5040253164 @default.
- W3159369737 creator A5040696220 @default.
- W3159369737 creator A5061379138 @default.
- W3159369737 date "2021-04-28" @default.
- W3159369737 modified "2023-10-16" @default.
- W3159369737 title "Computational Chemistry Tools" @default.
- W3159369737 cites W1963514652 @default.
- W3159369737 cites W1967417589 @default.
- W3159369737 cites W1968543088 @default.
- W3159369737 cites W1969234902 @default.
- W3159369737 cites W1975580333 @default.
- W3159369737 cites W1975875968 @default.
- W3159369737 cites W1978705163 @default.
- W3159369737 cites W1983304433 @default.
- W3159369737 cites W1985070997 @default.
- W3159369737 cites W1985588649 @default.
- W3159369737 cites W1991015004 @default.
- W3159369737 cites W1997673248 @default.
- W3159369737 cites W1999043361 @default.
- W3159369737 cites W2001069120 @default.
- W3159369737 cites W2003691545 @default.
- W3159369737 cites W2004067483 @default.
- W3159369737 cites W2008332643 @default.
- W3159369737 cites W2008914205 @default.
- W3159369737 cites W2012458244 @default.
- W3159369737 cites W2014050554 @default.
- W3159369737 cites W2014851363 @default.
- W3159369737 cites W2016323353 @default.
- W3159369737 cites W2017285544 @default.
- W3159369737 cites W2018633278 @default.
- W3159369737 cites W2019555480 @default.
- W3159369737 cites W2019620558 @default.
- W3159369737 cites W2019874994 @default.
- W3159369737 cites W2020556730 @default.
- W3159369737 cites W2022090011 @default.
- W3159369737 cites W2022772618 @default.
- W3159369737 cites W2024060531 @default.
- W3159369737 cites W2027154929 @default.
- W3159369737 cites W2028046413 @default.
- W3159369737 cites W2029667189 @default.
- W3159369737 cites W2032044839 @default.
- W3159369737 cites W2035687084 @default.
- W3159369737 cites W2036108598 @default.
- W3159369737 cites W2042572511 @default.
- W3159369737 cites W2044172327 @default.
- W3159369737 cites W2044940178 @default.
- W3159369737 cites W2045968095 @default.
- W3159369737 cites W2048214699 @default.
- W3159369737 cites W2049996223 @default.
- W3159369737 cites W2050357708 @default.
- W3159369737 cites W2050456292 @default.
- W3159369737 cites W2051093082 @default.
- W3159369737 cites W2054881399 @default.
- W3159369737 cites W2055819214 @default.
- W3159369737 cites W2058686370 @default.
- W3159369737 cites W2060858284 @default.
- W3159369737 cites W2062291001 @default.
- W3159369737 cites W2063509315 @default.
- W3159369737 cites W2065838297 @default.
- W3159369737 cites W2067174909 @default.
- W3159369737 cites W2070753604 @default.
- W3159369737 cites W2072404529 @default.
- W3159369737 cites W2074267393 @default.
- W3159369737 cites W2077392616 @default.
- W3159369737 cites W2078361104 @default.
- W3159369737 cites W2078695144 @default.
- W3159369737 cites W2079695566 @default.
- W3159369737 cites W2083174976 @default.
- W3159369737 cites W2090692325 @default.
- W3159369737 cites W2092930273 @default.
- W3159369737 cites W2095145098 @default.
- W3159369737 cites W2095185324 @default.
- W3159369737 cites W2095948981 @default.
- W3159369737 cites W2096541451 @default.
- W3159369737 cites W2101746269 @default.
- W3159369737 cites W2106383417 @default.
- W3159369737 cites W2109872885 @default.
- W3159369737 cites W2110483430 @default.
- W3159369737 cites W2110872379 @default.
- W3159369737 cites W2111909811 @default.
- W3159369737 cites W2118525665 @default.
- W3159369737 cites W2120898782 @default.
- W3159369737 cites W2127522551 @default.
- W3159369737 cites W2127553917 @default.
- W3159369737 cites W2129153475 @default.
- W3159369737 cites W2134967712 @default.
- W3159369737 cites W2136729627 @default.
- W3159369737 cites W2136856901 @default.
- W3159369737 cites W2147421370 @default.
- W3159369737 cites W2147993766 @default.
- W3159369737 cites W2148893085 @default.
- W3159369737 cites W2149525061 @default.
- W3159369737 cites W2152301430 @default.
- W3159369737 cites W2152997134 @default.
- W3159369737 cites W2152997175 @default.