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Synonyms were used for: molecular mechanics
Search without synonyms: keywords:("molecular mechanics")
Used synonyms:
- molekulare mechanik
- molekularmechanik
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Identification of potent anti-fibrinolytic compounds against plasminogen and tissue-type plasminogen activator employing in silico approaches
Taylor & Francis Verlag | 2024|Keywords: Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA) -
Assessing the effect of a series of mutations on the dynamic behavior of phosphite dehydrogenase using molecular docking, molecular dynamics and quantum mechanics/molecular mechanics simulations
Taylor & Francis Verlag | 2023|Keywords: quantum mechanics/molecular mechanics -
New molecular insights for 4H-1,2,4-triazole derivatives as inhibitors of tankyrase and Wnt-signaling antagonist: a molecular dynamics simulation study
Taylor & Francis Verlag | 2023|Keywords: molecular mechanics generalized born surface area -
Investigating the mechanism of recognition and structural dynamics of nucleoprotein-RNA complex from Peste des petits ruminants virus via Gaussian accelerated molecular dynamics simulations
Taylor & Francis Verlag | 2022|Keywords: Molecular mechanics-generalized born surface area (MM-GBSA) -
Mechanistic insight on the inhibition of D, D-carboxypeptidase from Mycobacterium tuberculosis by β-lactam antibiotics: an ONIOM acylation study
Taylor & Francis Verlag | 2022|Keywords: a two-layered our Own N-layer integrated molecular mechanics (ONIOM) -
Computational basis of SARS-CoV 2 main protease inhibition: an insight from molecular dynamics simulation based findings
Taylor & Francis Verlag | 2022|Keywords: molecular mechanics/Generalized87 Born model and solvent accessibility (MM/GBSA) -
AMBER force field parameters for the Zn (II) ions of the tunneling-fold enzymes GTP cyclohydrolase I and 6‐pyruvoyl tetrahydropterin synthase
Taylor & Francis Verlag | 2021|Keywords: molecular mechanics -
Exploring the potency of currently used drugs against HIV-1 protease of subtype D variant by using multiscale simulations
Taylor & Francis Verlag | 2021|Keywords: molecular-mechanics Poisson-Boltzmann surface area (MM-PBSA) -
Investigating specificity of the anti-hypertensive inhibitor WNK463 against With-No-Lysine kinase family isoforms via multiscale simulations
Taylor & Francis Verlag | 2020|Keywords: molecular mechanics Poisson-Boltzmann surface area (MMPBSA) -
Molecular insights into the irreversible mechanical behavior of sickle hemoglobin
Taylor & Francis Verlag | 2019|Keywords: molecular mechanics -
On the influence of dimerisation of lumiflavin in aqueous solution on its optical spectra – a quantum chemical study
Taylor & Francis Verlag | 2019|Keywords: quantum mechanics/molecular mechanics -
Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking
Taylor & Francis Verlag | 2019|Keywords: molecular mechanics-generalized-Born surface area, MM – molecular mechanics, MMGBSA – Molecular-Mechanics-Generalized-Born-Surface-Area -
Cooperative hydrogen bonds and mobility of the non-aromatic ring as selectivity determinants for human acetylcholinesterase to similar anti-Alzheimer’s galantaminics: a computational study
Taylor & Francis Verlag | 2019|Keywords: MM/GBSA: Molecular mechanics/Generalized Born and surface area continuum solvation, MM/PBSA: Molecular mechanics/Poisson-Boltzmann and surface area continuum solvation -
Identification of the hot spot residues for pyridine derivative inhibitor CCT251455 and ATP substrate binding on monopolar spindle 1 (MPS1) kinase by molecular dynamic simulation
Taylor & Francis Verlag | 2019|Keywords: MM/PBSA: Molecular Mechanics/Poisson–Boltzmann surface area, MM/GBSA: Molecular Mechanics/Generalized Born Surface Area -
Computational study of the binding mechanism between farnesoid X receptor α and antagonist N-benzyl-N-(3-(tertbutyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) benzamide
Taylor & Francis Verlag | 2019|Keywords: MM–GBSA: molecular mechanics–generalized born surface area, MM: molecular mechanics -
Recognition mechanism of Wilms’ tumour suppressor protein and DNA triplets: insights from molecular dynamics simulation and free energy analysis
Taylor & Francis Verlag | 2019|Keywords: MM/PBSA, molecular mechanics/Poisson Boltzmann surface area -
In silico identification and design of potent peptide inhibitors against PDZ-3 domain of Postsynaptic Density Protein (PSD-95)
Taylor & Francis Verlag | 2019|Keywords: QM/MM – Quantum Mechanics/Molecular Mechanics -
Identification and evaluation of bioactive natural products as potential inhibitors of human microtubule affinity-regulating kinase 4 (MARK4)
Taylor & Francis Verlag | 2019|Keywords: MMPBSA, molecular mechanics Poisson Boltzmann surface area -
Molecular dynamics simulation and binding free energy studies of novel leads belonging to the benzofuran class inhibitors of Mycobacterium tuberculosis Polyketide Synthase 13
Taylor & Francis Verlag | 2019|Keywords: MM/GBSA, molecular mechanics/generalized-born surface area, ΔEMM, energy of the molecular mechanics -
Exploring the interactional details between aldose reductase (AKR1B1) and 3-Mercapto-5H-1,2,4-triazino[5,6-b]indole-5-acetic acid through molecular dynamics simulations
Taylor & Francis Verlag | 2019|Keywords: MM-GB/SA, molecular mechanics generalized Born surface area -
Identifying natural compounds as multi-target-directed ligands against Alzheimer’s disease: an in silico approach
Taylor & Francis Verlag | 2019|Keywords: MMGBSA, molecular mechanics/generalized born surface area, MMPBSA, molecular mechanics/Poisson–Boltzmann surface area -
Introducing a simple model system for binding studies of known and novel inhibitors of AMPK: a therapeutic target for prostate cancer
Taylor & Francis Verlag | 2019|Keywords: MM-PBSA – Molecular mechanics Poisson–Boltzmann surface area -
Insights into the structure–function relationship of brown plant hopper resistance protein, Bph14 of rice plant: a computational structural biology approach
Taylor & Francis Verlag | 2019|Keywords: MM/PBSA: Molecular Mechanics/Poisson–Boltzmann surface area -
Identification of anti-filarial leads against aspartate semialdehyde dehydrogenase of Wolbachia endosymbiont of Brugia malayi: combined molecular docking and molecular dynamics approaches
Taylor & Francis Verlag | 2019|Keywords: MM-GBSA, Molecular Mechanics, The Generalized Born Model and Solvent Accessibility -
Benchmarking of copper(II) LFMM parameters for studying amyloid-β peptides
Free accessTaylor & Francis Verlag | 2018|Keywords: ligand field molecular mechanics -
The impurity effect at the cubic iron nanocluster growth
Taylor & Francis Verlag | 2018|Keywords: molecular mechanics method -
Calculation of the specific energy change in an iron-based BCC nanocluster
Taylor & Francis Verlag | 2018|Keywords: Nanocluster; Specific energy; Tetrahedral and octahedral interstice; Molecular mechanics method; Carbon -
Generation of AMBER force field parameters for zinc centres of M1 and M17 family aminopeptidases
Taylor & Francis Verlag | 2018|Keywords: MM: molecular mechanics -
Investigation on the binding mechanism of loratinib with the c-ros oncogene 1 (ROS1) receptor tyrosine kinase via molecular dynamics simulation and binding free energy calculations
Taylor & Francis Verlag | 2018|Keywords: molecular mechanics Poisson-Boltzmann surface area (MM-PBSA), molecular mechanics generalized born surface area (MM-GBSA) -
In-Silico molecular docking and simulation studies on novel chalcone and flavone hybrid derivatives with 1, 2, 3-triazole linkage as vital inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase
Taylor & Francis Verlag | 2018|Keywords: MM/PBSA – Molecular Mechanics/ Poisson-Boltzmann Surface Area -
Deciphering the crucial molecular properties of a series of Benzothiazole Hydrazone inhibitors that targets anti-apoptotic Bcl-xL protein
Taylor & Francis Verlag | 2018|Keywords: MM-PB/GBSA: Molecular Mechanics-Poisson Boltzmann/Generalized Born Solvent Accessibility -
2D-QSAR study, molecular docking, and molecular dynamics simulation studies of interaction mechanism between inhibitors and transforming growth factor-beta receptor I (ALK5)
Taylor & Francis Verlag | 2018|Keywords: MM/GBSA, Molecular Mechanics/Generalized Born Surface Area -
Identification of potential PKC inhibitors through pharmacophore designing, 3D-QSAR and molecular dynamics simulations targeting Alzheimer’s disease
Taylor & Francis Verlag | 2018|Keywords: MM-GBSA, molecular mechanics generalized born surface area -
Exploring the effect of D61G mutation on SHP2 cause gain of function activity by a molecular dynamics study
Taylor & Francis Verlag | 2018|Keywords: MM-PBSA, molecular mechanics Poisson Boltzmann surface area -
Structure-based virtual screening toward the discovery of novel inhibitors for impeding the protein-protein interaction between HIV-1 integrase and human lens epithelium-derived growth factor (LEDGF/p75)
Taylor & Francis Verlag | 2018|Keywords: MM-GBSA – Molecular Mechanics energies combined with the Generalized Born and Surface Area continuum solvation -
Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents
Taylor & Francis Verlag | 2018|Keywords: MM/GBSA, molecular mechanics/generalized Born and surface area continuum solvation -
Pharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors
Taylor & Francis Verlag | 2018|Keywords: MM-GBSA = molecular mechanics-generalized born surface area -
Molecular mechanical properties of short-sequence peptide enzyme mimics
Taylor & Francis Verlag | 2016|Keywords: molecular mechanics -
A unit-cell-based three-dimensional molecular mechanics analysis for buckling load, effective elasticity and Poisson's ratio determination of the nanosheets
Taylor & Francis Verlag | 2016|Keywords: molecular mechanics -
An electro-conductive fluid as a responsive implant for the controlled stimuli-release of diclofenac sodium
Taylor & Francis Verlag | 2016|Keywords: molecular mechanics simulations -
Refined models of New Delhi metallo-beta-lactamase-1 with inhibitors: an QM/MM modeling study
Taylor & Francis Verlag | 2016|Keywords: quantum mechanics/molecular mechanics molecular dynamics -
Energy-optimised pharmacophore approach to identify potential hotspots during inhibition of Class II HDAC isoforms
Taylor & Francis Verlag | 2015|Keywords: molecular mechanics-generalised born surface area -
Simulation with quantum mechanics/molecular mechanics for drug discovery
Taylor & Francis Verlag | 2015|Keywords: quantum mechanics/molecular mechanics -
HDAC inhibition through valproic acid modulates the methylation profiles in human embryonic kidney cells
Taylor & Francis Verlag | 2015|Keywords: molecular mechanics-generalised born surface area -
An online parameter and property database for the TraPPE force field
Taylor & Francis Verlag | 2014|Keywords: molecular mechanics -
Comparing atomistic molecular mechanics force fields for a difficult target: a case study on the Alzheimer’s amyloid β-peptide
Taylor & Francis Verlag | 2014|Keywords: molecular mechanics -
Overview of simulation studies on the enzymatic activity and conformational dynamics of the GTPase Ras
Taylor & Francis Verlag | 2014|Keywords: molecular mechanics -
Binding of a neutral guest to cucurbiturils: photophysics, thermodynamics and molecular modelling
Taylor & Francis Verlag | 2014|Keywords: molecular mechanics -
Integration of QSAR modelling and QM/MM analysis to investigate functional food peptides with antihypertensive activity
Taylor & Francis Verlag | 2013|Keywords: quantum mechanics/molecular mechanics -
Insights into the specific binding site of adenosine to the Stx2, the protein toxin from Escherichia coli O157:H7 using molecular dynamics simulations and free energy calculations
Taylor & Francis Verlag | 2013|Keywords: molecular mechanics/Poisson–Boltzmann surface area
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