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Structure, dynamics and free energy studies on the effect of point mutations on SARS-CoV-2 spike protein binding with ACE2 receptor
published 05 Oct 2023
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The register shift rules for βαβ-motifs for de novo protein design
published 30 Aug 2021
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Path planning for the Platonic solids on prescribed grids by edge-rolling
published 02 Jun 2021
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Structural coordinates: A novel approach to predict protein backbone conformation
published 20 May 2021
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Observing spontaneous, accelerated substrate binding in molecular dynamics simulations of glutamate transporters
published 23 Apr 2021
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Robustification of RosettaAntibody and Rosetta SnugDock
published 25 Mar 2021
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Single crystal, Hirshfeld surface and theoretical analysis of methyl 4-hydroxybenzoate, a common cosmetic, drug and food preservative—Experiment versus theory
published 06 Oct 2020
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SPECS: Integration of side-chain orientation and global distance-based measures for improved evaluation of protein structural models
published 13 Feb 2020
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Binding and dynamics of melatonin at the interface of phosphatidylcholine-cholesterol membranes
published 07 Nov 2019
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Prediction of perturbed proton transfer networks
published 12 Dec 2018
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Unraveling the structural and molecular properties of 34-residue levans with various branching degrees by replica exchange molecular dynamics simulations
published 21 Aug 2018
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A scheme for 3-dimensional morphological reconstruction and force inference in the early C. elegans embryo
published 10 Jul 2018
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Novel pathway for mutagenic tautomerization of classical А∙Т DNA base pairs via sequential proton transfer through quasi-orthogonal transition states: A QM/QTAIM investigation
published 27 Jun 2018
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