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QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors.5 was obtained from 10 individual models. Scaffold analysis and molecular docking of the compounds used
Quantum-chemical modeling of the molecular complexes of 2,4,7- trinitrophenanthrene-9,10-dione with polycyclic donorsQuantum-chemical modeling of the molecular complexes of 2,4,7- trinitrophenanthrene-9,10-dione
Prediction of the three-dimensional structure of the protein SaHPF and analysis of its molecular dynamics of homology and ab initio. This model of the protein was analyzed by equilibrium molecular dynamics method
Shape of Molecular Infrared Absorption and Raman Scattering Lines as Probe of Hindered Molecular Motion and Site Symmetry in Crystals spectra of molecular crystals. The model of hindered molecular motion (HMM) used to simulate the ACFs
Novosadov’s method of molecular harmonics research for quantum mechanics computer modeling for modeling of
atoms and molecular systems. Results of calculations of H2+ electron density
Development of "structure-property" models in nucleophilic substitution reactions involving azides© 2014 Pleiades Publishing, Ltd. This paper reports a predictive model for the rate constant
Synthesis, Crystal Structure and Computational Investigation of New 4-Phenyl-decahydro-1H-1,5-benzodiazepin-2-one as Potent Inhibitor of Mu-opioid Receptor little different geometry in the gas phase concerning the solid phase. The molecular docking
Shape of Molecular Infrared Absorption and Raman Scattering Lines as Probe of Hindered Molecular Motion and Site Symmetry in Crystals spectra of molecular crystals. The model of hindered molecular motion (HMM) used to simulate the ACFs
Interaction of Lovastatin with Model Membranes by NMR Data and from MD Simulations and molecular dynamics (MD) simulation data showed that lovastatin forms intermolecular complexes with models
QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors.5 was obtained from 10 individual models. Scaffold analysis and molecular docking of the compounds used
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