CHBC Faculty Publications

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Author: Polasa, Adithya

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TitlePublication NamePub. TypeYear
Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channelBiophysical JournalAbstract2023
Cholesterol dependence on the conformational changes of metabotropic glutamate receptor 1 (mGLuR1)Biophysical JournalAbstract2023
cpSRP43 Is Both Highly Flexible and Stable: Structural Insights Using a Combined Experimental and Computational ApproachJournal of Chemical Information and ModelingJournal Article2023
Ins and Outs of Rocker Switch Mechanism in Major Facilitator Superfamily of TransportersMembranesJournal Article2023
Binding affinity estimation from restrained umbrella sampling simulationsNature Computational ScienceJournal Article2023
Towards a purely physics-based computational binding affinity estimationNature Computational ScienceJournal Article2023
Developing a rational approach to designing recombinant proteins for peptide-directed nanoparticle synthesisNanoscale AdvancesJournal Article2022
Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channelComputational and Structural Biotechnology JournalJournal Article2022
An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulationsFrontiers in Molecular BiosciencesJournal Article2022
Prefusion spike protein conformational changes are slower in SARS-CoV-2 than in SARS-CoV-1Journal of Biological ChemistryJournal Article2022
An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulationsBiophysical JournalAbstract2022
Characterizing the roles of chemo-mechanical couplings in the differential behavior of SARS-CoV-1 and SARS-CoV-2 spike glycoproteinBiophysical JournalAbstract2022
Molecular dynamics investigation of the ph-dependent influenza hemagglutinin conformational changeBiophysical JournalAbstract2022
Developing Efficient Transfer Free Energy Calculation Methods for Hydrophobicity PredictionsBiophysical JournalAbstract2021
Comparing the Dynamic Differences between X-ray and Cryo-EM Structures of Cannabinoid Receptor 1 using Molecular Dynamics SimulationsBiophysical JournalAbstract2021
An Investigation of the Disulfide Bridge Formation of a Thylakoid Protease using Nanosecond-Level MD SimulationsBiophysical JournalAbstract2021
Investigation of Cyclic AMP Binding Interactions with Isolated Cyclic Nucleotide Binding Domain of HCN1 Channel using Atomistic Molecular Dynamics Simulations at Microsecond TimescaleBiophysical JournalAbstract2021
Conformational free energy landscape of prefusion spike protein in SARS-CoV-1 and 2.Abstracts of Papers of the American Chemical SocietyAbstract2021
Differential thermodynamics and kinetics of prefusion spike proteins of SARS-CoV-1 and 2.Abstracts of Papers of the American Chemical SocietyAbstract2021
An Investigation of the YidC-Mediated Membrane Insertion of a Pf3 Coat Protein Using MD SimulationsBiophysical JournalAbstract2020
An Investigation of the Influenza Hemagglutinin Membrane Fusion Process using Microsecond-Level MD SimulationsBiophysical JournalAbstract2020
Differential dynamic behavior of prefusion spike proteins of SARS coronaviruses 1 and 2bioRxivJournal Article2020
Binding Free Energy Calculations of NMDA Glutamate ReceptorsBiophysical JournalAbstract2019