Matches in SemOpenAlex for { <https://semopenalex.org/work/W4309293743> ?p ?o ?g. }
- W4309293743 endingPage "93" @default.
- W4309293743 startingPage "84" @default.
- W4309293743 abstract "A profound understanding of the physicochemical properties of organic crystals is crucial for topics from material science to drug discovery. Using molecular dynamics (MD) simulations with a sufficiently accurate force field, microscopic insight into structure and dynamics can be obtained of materials, including liquids and biomolecules. They are a valuable complement to experimental investigations that are used routinely in drug design, but not very often for studies of organic crystals. Indeed, the often delicate interactions in organic crystals act as a sensitive probe to investigate the accuracy of force fields. Here, we study the structural, dynamic, and thermodynamic properties of 30 organic crystals using the popular general AMBER force field (GAFF). In particular, we investigate both solid–solid and solid–liquid phase transitions. Melting points were determined using extensive solid–liquid coexistence simulations. For many compounds, we detect a phase transition from an ordered to a plastic crystal in the simulations. Based on the translational and rotational dynamics of the compounds, we can rationalize the properties of the plastic crystal phase. MD simulations can therefore help to answer the important question of whether or not organic crystals have a plastic crystal phase, and if so, what are the underlying factors in the molecular structure determining that." @default.
- W4309293743 created "2022-11-25" @default.
- W4309293743 creator A5020854808 @default.
- W4309293743 creator A5032206822 @default.
- W4309293743 creator A5067779617 @default.
- W4309293743 date "2022-11-18" @default.
- W4309293743 modified "2023-10-15" @default.
- W4309293743 title "Probing Phase Transitions in Organic Crystals Using Atomistic MD Simulations" @default.
- W4309293743 cites W1574733194 @default.
- W4309293743 cites W1580142972 @default.
- W4309293743 cites W1651084065 @default.
- W4309293743 cites W1753134001 @default.
- W4309293743 cites W1806678588 @default.
- W4309293743 cites W1983978649 @default.
- W4309293743 cites W1995158051 @default.
- W4309293743 cites W2001676859 @default.
- W4309293743 cites W2004600813 @default.
- W4309293743 cites W2015688756 @default.
- W4309293743 cites W2017829285 @default.
- W4309293743 cites W2024762727 @default.
- W4309293743 cites W2035266068 @default.
- W4309293743 cites W2035687084 @default.
- W4309293743 cites W2037535298 @default.
- W4309293743 cites W2040204705 @default.
- W4309293743 cites W2043340061 @default.
- W4309293743 cites W2044246524 @default.
- W4309293743 cites W2047061717 @default.
- W4309293743 cites W2048902575 @default.
- W4309293743 cites W2051381895 @default.
- W4309293743 cites W2053967996 @default.
- W4309293743 cites W2056130723 @default.
- W4309293743 cites W2057477511 @default.
- W4309293743 cites W2058938611 @default.
- W4309293743 cites W2064055124 @default.
- W4309293743 cites W2067174909 @default.
- W4309293743 cites W2070753604 @default.
- W4309293743 cites W2071919311 @default.
- W4309293743 cites W2072683434 @default.
- W4309293743 cites W2079738328 @default.
- W4309293743 cites W2086295603 @default.
- W4309293743 cites W2095487531 @default.
- W4309293743 cites W2101538179 @default.
- W4309293743 cites W2102537419 @default.
- W4309293743 cites W2110991312 @default.
- W4309293743 cites W2128572087 @default.
- W4309293743 cites W2129750297 @default.
- W4309293743 cites W2147993766 @default.
- W4309293743 cites W2171268876 @default.
- W4309293743 cites W2174056229 @default.
- W4309293743 cites W2266783734 @default.
- W4309293743 cites W2284934996 @default.
- W4309293743 cites W2315527902 @default.
- W4309293743 cites W2315916494 @default.
- W4309293743 cites W2319902168 @default.
- W4309293743 cites W2328204524 @default.
- W4309293743 cites W2328479868 @default.
- W4309293743 cites W2397449709 @default.
- W4309293743 cites W2397622277 @default.
- W4309293743 cites W2464811097 @default.
- W4309293743 cites W2501540356 @default.
- W4309293743 cites W2505957305 @default.
- W4309293743 cites W2567116659 @default.
- W4309293743 cites W2606142660 @default.
- W4309293743 cites W2618343058 @default.
- W4309293743 cites W2746272096 @default.
- W4309293743 cites W2772606519 @default.
- W4309293743 cites W2774502000 @default.
- W4309293743 cites W2774902645 @default.
- W4309293743 cites W2808239479 @default.
- W4309293743 cites W2884240044 @default.
- W4309293743 cites W2888099841 @default.
- W4309293743 cites W2888642886 @default.
- W4309293743 cites W2891966865 @default.
- W4309293743 cites W2898152379 @default.
- W4309293743 cites W2900388400 @default.
- W4309293743 cites W2902391313 @default.
- W4309293743 cites W2921457481 @default.
- W4309293743 cites W2948644625 @default.
- W4309293743 cites W2950028454 @default.
- W4309293743 cites W2964779648 @default.
- W4309293743 cites W2967980902 @default.
- W4309293743 cites W2972527126 @default.
- W4309293743 cites W2976059417 @default.
- W4309293743 cites W2979833306 @default.
- W4309293743 cites W2982229714 @default.
- W4309293743 cites W2997864701 @default.
- W4309293743 cites W3007545992 @default.
- W4309293743 cites W3009679705 @default.
- W4309293743 cites W3015325698 @default.
- W4309293743 cites W3033342047 @default.
- W4309293743 cites W3033513046 @default.
- W4309293743 cites W3040518155 @default.
- W4309293743 cites W3045707732 @default.
- W4309293743 cites W3086102118 @default.
- W4309293743 cites W3086801715 @default.
- W4309293743 cites W3088807402 @default.
- W4309293743 cites W3093973032 @default.
- W4309293743 cites W3103342701 @default.