Matches in SemOpenAlex for { <https://semopenalex.org/work/W3204200922> ?p ?o ?g. }
Showing items 1 to 74 of
74
with 100 items per page.
- W3204200922 abstract "<div>The parameterization of torsional / dihedral angle potential energy terms is a crucial part of developing molecular mechanics force fields.</div><div>Quantum mechanical (QM) methods are often used to provide samples of the potential energy surface (PES) for fitting the empirical parameters in these force field terms.</div><div>To ensure that the sampled molecular configurations are thermodynamically feasible, constrained QM geometry optimizations are typically carried out, which relax the orthogonal degrees of freedom while fixing the target torsion angle(s) on a grid of values.</div><div>However, the quality of results and computational cost are affected by various factors on a non-trivial PES, such as dependence on the chosen scan direction and the lack of efficient approaches to integrate results started from multiple initial guesses.</div><div>In this paper we propose a systematic and versatile workflow called textit{TorsionDrive} to generate energy-minimized structures on a grid of torsion constraints by means of a recursive wavefront propagation algorithm, which resolves the deficiencies of conventional scanning approaches and generates higher quality QM data for force field development.</div><div>The capabilities of our method are presented for multi-dimensional scans and multiple initial guess structures, and an integration with the MolSSI QCArchive distributed computing ecosystem is described.</div><div>The method is implemented in an open-source software package that is compatible with many QM software packages and energy minimization codes.</div>" @default.
- W3204200922 created "2021-10-11" @default.
- W3204200922 creator A5010752534 @default.
- W3204200922 creator A5022767991 @default.
- W3204200922 creator A5066175261 @default.
- W3204200922 creator A5081349620 @default.
- W3204200922 creator A5088610920 @default.
- W3204200922 date "2020-04-01" @default.
- W3204200922 modified "2023-10-17" @default.
- W3204200922 title "Driving Torsion Scans with Wavefront Propagation" @default.
- W3204200922 doi "https://doi.org/10.26434/chemrxiv.12044673.v1" @default.
- W3204200922 hasPublicationYear "2020" @default.
- W3204200922 type Work @default.
- W3204200922 sameAs 3204200922 @default.
- W3204200922 citedByCount "0" @default.
- W3204200922 crossrefType "posted-content" @default.
- W3204200922 hasAuthorship W3204200922A5010752534 @default.
- W3204200922 hasAuthorship W3204200922A5022767991 @default.
- W3204200922 hasAuthorship W3204200922A5066175261 @default.
- W3204200922 hasAuthorship W3204200922A5081349620 @default.
- W3204200922 hasAuthorship W3204200922A5088610920 @default.
- W3204200922 hasConcept C112887158 @default.
- W3204200922 hasConcept C11413529 @default.
- W3204200922 hasConcept C121332964 @default.
- W3204200922 hasConcept C141071460 @default.
- W3204200922 hasConcept C177212765 @default.
- W3204200922 hasConcept C187691185 @default.
- W3204200922 hasConcept C199360897 @default.
- W3204200922 hasConcept C2524010 @default.
- W3204200922 hasConcept C2777904410 @default.
- W3204200922 hasConcept C32909587 @default.
- W3204200922 hasConcept C33923547 @default.
- W3204200922 hasConcept C41008148 @default.
- W3204200922 hasConcept C459310 @default.
- W3204200922 hasConcept C62520636 @default.
- W3204200922 hasConcept C71924100 @default.
- W3204200922 hasConcept C77088390 @default.
- W3204200922 hasConcept C77461463 @default.
- W3204200922 hasConcept C89025888 @default.
- W3204200922 hasConceptScore W3204200922C112887158 @default.
- W3204200922 hasConceptScore W3204200922C11413529 @default.
- W3204200922 hasConceptScore W3204200922C121332964 @default.
- W3204200922 hasConceptScore W3204200922C141071460 @default.
- W3204200922 hasConceptScore W3204200922C177212765 @default.
- W3204200922 hasConceptScore W3204200922C187691185 @default.
- W3204200922 hasConceptScore W3204200922C199360897 @default.
- W3204200922 hasConceptScore W3204200922C2524010 @default.
- W3204200922 hasConceptScore W3204200922C2777904410 @default.
- W3204200922 hasConceptScore W3204200922C32909587 @default.
- W3204200922 hasConceptScore W3204200922C33923547 @default.
- W3204200922 hasConceptScore W3204200922C41008148 @default.
- W3204200922 hasConceptScore W3204200922C459310 @default.
- W3204200922 hasConceptScore W3204200922C62520636 @default.
- W3204200922 hasConceptScore W3204200922C71924100 @default.
- W3204200922 hasConceptScore W3204200922C77088390 @default.
- W3204200922 hasConceptScore W3204200922C77461463 @default.
- W3204200922 hasConceptScore W3204200922C89025888 @default.
- W3204200922 hasLocation W32042009221 @default.
- W3204200922 hasOpenAccess W3204200922 @default.
- W3204200922 hasPrimaryLocation W32042009221 @default.
- W3204200922 hasRelatedWork W11272763 @default.
- W3204200922 hasRelatedWork W11504111 @default.
- W3204200922 hasRelatedWork W12384842 @default.
- W3204200922 hasRelatedWork W12448224 @default.
- W3204200922 hasRelatedWork W14151753 @default.
- W3204200922 hasRelatedWork W4372500 @default.
- W3204200922 hasRelatedWork W532751 @default.
- W3204200922 hasRelatedWork W8166308 @default.
- W3204200922 hasRelatedWork W9082009 @default.
- W3204200922 hasRelatedWork W9317594 @default.
- W3204200922 isParatext "false" @default.
- W3204200922 isRetracted "false" @default.
- W3204200922 magId "3204200922" @default.
- W3204200922 workType "article" @default.