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Synonyms were used for: molecular mechanics
Search without synonyms: keywords:("molecular mechanics")
Used synonyms:
- molekulare mechanik
- molekularmechanik
-
The MolSSI Driver Interface Project: A framework for standardized, on-the-fly interoperability between computational molecular sciences codes
Elsevier | 2020|Keywords: Molecular mechanics -
Holes interaction of a graphene membrane under pressure for water desalination
Elsevier | 2023|Keywords: Molecular mechanics -
Elastic in-plane properties of 2D linearized models of graphene
Elsevier | 2013|Keywords: Molecular mechanics -
Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach
Elsevier | 2019|Keywords: Quantum mechanics/molecular mechanics -
Molecular mechanics studies of thionin blue in zeolite mordenite
Elsevier | 2007|Keywords: Molecular mechanics -
A two-section beam element to model the B-N covalent bonds in boron nitride nanotubes
Elsevier | 2021|Keywords: Molecular mechanics -
Predicting partial atomic charges in siliceous zeolites
Elsevier | 2018|Keywords: Molecular mechanics -
QMMMW: A wrapper for QM/MM simulations with Quantum ESPRESSO and LAMMPS
Elsevier | 2015|Keywords: Molecular mechanics -
Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach
Elsevier | 2020|Keywords: Quantum mechanics/molecular mechanics -
A computational study on heteroatom distribution in zeotype materials
Elsevier | 2012|Keywords: Molecular mechanics -
Insights into the metabolic mechanism of PBDEs catalyzed by cytochrome P450 enzyme 3A4: A QM/MM study
Elsevier | 2021|Keywords: Quantum mechanics/molecular mechanics -
A three-dimensional model for lignocellulose from gymnospermous wood
National licenceElsevier | 1994|Keywords: molecular mechanics -
Computational modeling of azotobactin–goethite/diaspore interactions: applications to molecular force measurements and siderophore–mineral reactivity
Elsevier | 2004|Keywords: Molecular mechanics -
Vibrational behavior of defective and repaired carbon nanotubes under thermal loading: A stochastic molecular mechanics study
Elsevier | 2021|Keywords: Molecular mechanics -
Degradation mechanism of biphenyl and 4-4′-dichlorobiphenyl cis-dihydroxylation by non-heme 2,3 dioxygenases BphA: A QM/MM approach
Elsevier | 2020|Keywords: Quantum mechanics/molecular mechanics -
Relative stabilities of sedimentary rearranged sterenes as calculated by molecular mechanics: a key to unravel further steroid diagenesis
National licenceElsevier | 1993|Keywords: molecular mechanics -
Atomistic simulations of incipient plasticity under Al(111) nanoindentation
Elsevier | 2004|Keywords: Molecular mechanics -
Protein–DNA recognition: Breaking the combinatorial barrier
Elsevier | 2008|Keywords: Molecular mechanics -
AFMM: A molecular mechanics force field vibrational parametrization program
Elsevier | 2004|Keywords: Molecular mechanics -
Thermodynamic stability of various alkylated, dealkylated and rearranged 17α- and 17β-hopane isomers using molecular mechanics calculations
National licenceElsevier | 1990|Keywords: molecular mechanics (MM2) -
Quick and efficient quantitative predictions of androgen receptor binding affinity for screening Endocrine Disruptor Chemicals using 2D-QSAR and Chemical Read-Across
Elsevier | 2022|Keywords: Molecular mechanics/Generalized Born surface area
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