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Morphoscanner2.0: A new python module for analysis of molecular dynamics simulations
published 27 Apr 2023
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DagSim: Combining DAG-based model structure with unconstrained data types and relations for flexible, transparent, and modularized data simulation
published 14 Apr 2023
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Deciphering the relational dynamics of AF-2 domain of PAN PPAR through drug repurposing and comparative simulations
published 31 Mar 2023
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Understanding the self-assembly dynamics of A/T absent ‘four-way DNA junctions with sticky ends’ at altered physiological conditions through molecular dynamics simulations
published 08 Feb 2023
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Computational study of the structural ensemble of CC chemokine receptor type 5 (CCR5) and its interactions with different ligands
published 17 Oct 2022
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Molecular dynamics study on the effects of charged amino acid distribution under low pH condition to the unfolding of hen egg white lysozyme and formation of beta strands
published 24 Mar 2022
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The mechanism of complex formation between calmodulin and voltage gated calcium channels revealed by molecular dynamics
published 05 Oct 2021
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Stochastic simulation algorithms for Interacting Particle Systems
published 02 Mar 2021
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Comprehensive in silico analysis and molecular dynamics of the superoxide dismutase 1 (SOD1) variants related to amyotrophic lateral sclerosis
published 25 Feb 2021
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Devil in the details: Mechanistic variations impact information transfer across models of transcriptional cascades
published 13 Jan 2021
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Including residual contact information into replica-exchange MD simulations significantly enriches native-like conformations
published 16 Nov 2020
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BD5: An open HDF5-based data format to represent quantitative biological dynamics data
published 12 Aug 2020
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Defining the mobility range of a hinge-type connection using molecular dynamics and metadynamics
published 13 Apr 2020
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