Year of publication
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Type of material
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Synonyms were used for: molecular mechanics
Search without synonyms: keywords:("molecular mechanics")
Used synonyms:
- molekulare mechanik
- molekularmechanik
-
Hydration Structure of Diamondoids from Reactive Force Fields
Free accessDataCite | 2023|Keywords: Molecular mechanics -
Quantitative Comparison against Experiments Reveals Imperfections in Force Fields’ Descriptions of POPC–Cholesterol Interactions
Free accessDataCite | 2023|Keywords: Molecular mechanics -
Biodegradation mechanism of polyesters by hydrolase from Rhodopseudomonas palustris: An in silico approach
Elsevier | 2019|Keywords: Quantum mechanics/molecular mechanics -
Functional Form Exploration: The Double Exponential Force Field
Free accessBASE | 2023|Keywords: Molecular mechanics -
Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution
Free accessDataCite | 2022|Keywords: Molecular mechanics -
Harnessing fluoroacetate dehalogenase for defluorination of fluorocarboxylic acids: in silico and in vitro approach
Elsevier | 2019|Keywords: Quantum mechanics/molecular mechanics -
Massively parallel quantum mechanical/molecular mechanical interface
DataCite | 2019|Keywords: molecular dynamics ; QM/MM ; DFT ; molecular mechanics ; HPC -
Fluoroacetate dehalogenase catalyzed dehalogenation of halogenated carboxylic acids: A QM/MM approach
Elsevier | 2020|Keywords: Quantum mechanics/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 -
Endocrine-disrupting metabolic activation of 2-nitrofluorene catalyzed by human cytochrome P450 1A1: A QM/MM approach
Elsevier | 2022|Keywords: Quantum mechanics/Molecular mechanics -
Natural vibrations and buckling of graphene sheets
Springer Verlag | 2013|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 -
Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies
Free accessBASE | 2015|Keywords: Quantum mechanics/molecular mechanics -
Tuning the Phosphoryl Donor Specificity of Dihydroxyacetone Kinase from ATP to Inorganic Polyphosphate. An Insight from Computational Studies
Free accessBASE | 2015|Keywords: quantum mechanics/molecular mechanics -
Building of Poly(Imino Ketone) Chains Model via Molecular Simulation
National licenceTrans Tech Publications | 2011|Keywords: Molecular Mechanics -
Estimation of mechanical properties of single wall carbon nanotubes using molecular mechanics approach
Springer Verlag | 2015|Keywords: Molecular mechanics -
Structure-function studies of BPP-BrachyNH 2 and synthetic analogues thereof with Angiotensin I-Converting Enzyme
Free accessBASE | 2017|Keywords: Molecular mechanics -
Endocrine-disrupting metabolic activation of 2-nitrofluorene catalyzed by human cytochrome P450 1A1: A QM/MM approach
Free accessDOAJ | 2022|Keywords: Quantum mechanics/Molecular mechanics -
Molecular mechanics method applied to problems of stability and natural vibrations of single-layer carbon nanotubes
Springer Verlag | 2012|Keywords: molecular mechanics method
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