Journal of Molecular Modeling View Homepage


Ontology type: schema:Periodical     


Journal Info

START YEAR

1995

PUBLISHER

Springer Berlin Heidelberg

LANGUAGE

en

HOMEPAGE

http://link.springer.com/journal/894

Recent publications latest 20 shown

  • 2019-05 Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach.
  • 2019-05 Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases.
  • 2019-05 The polar clasps of a bank vole PrP(168–176) prion protofibril revisiting
  • 2019-05 Structure-activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer's disease.
  • 2019-05 Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters.
  • 2019-05 Graphical user interface for an easy and reliable construction of input files to CP2K.
  • 2019-05 De novo design of anticancer peptides by ensemble artificial neural networks.
  • 2019-05 Functionalization of silicene and silicane with benzaldehyde
  • 2019-05 Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation.
  • 2019-04 Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations
  • 2019-04 Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study
  • 2019-04 σ-Holes and Si···N intramolecular interactions
  • 2019-04 Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4′-O-α-L-rhamnopyranoside through a computational study
  • 2019-04 Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas
  • 2019-04 Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
  • 2019-04 Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach
  • 2019-04 Molecular docking and dynamic studies of crepiside E beta glucopyranoside as an inhibitor of snake venom PLA2
  • 2019-04 The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures
  • 2019-04 DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications
  • 2019-04 A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3
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