A
Adithya Polasa
Insilco antibody and protein engineering postdoctoral fellow
postdoc
7 h-index
37 pubs
174 cited
Research Areas
Links
Biography and Research Information
OverviewAI-generated summary
Adithya Polasa's research focuses on the application of computational chemistry methods to study biological systems. Polasa specializes in molecular modeling, visualization software, and molecular dynamics simulation engines. Current work involves developing free energy calculation methods and applying them to systems such as membrane insertase and influenza hemagglutinin. Additional research interests include characterizing protein transition pathways and applying computational methods in biophysics and chemistry.
Polasa has published research on binding affinity estimation using restrained umbrella sampling simulations, the conformational cycle of a protease-containing ABC transporter, and the mechanism of membrane insertion of the Pf3 coat protein using molecular dynamics simulations. Other publications investigate prefusion spike protein conformational changes in coronaviruses and the molecular basis of spontaneous activation in engineered mechanosensitive channels.
Polasa holds a Master's degree in Biomedical Science with a concentration on Cancer Biology from Long Island University and a bachelor's degree in pharmacy from Jawaharlal Nehru Technology University. At the University of Arkansas at Fayetteville, Polasa is pursuing a Ph.D. in Chemistry and Biochemistry and works as a Computational Chemistry Research Assistant.
Metrics
- h-index: 7
- Publications: 37
- Citations: 174
Selected Publications
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Simulating Freely Diffusing Single-Molecule FRET Data with Consideration of Protein Conformational Dynamics (2026)
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Conformational cycle of a protease-containing ABC transporter in lipid nanodiscs reveals the mechanism of cargo-protein coupling (2024)
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Deciphering the Interdomain Coupling in a Gram-Negative Bacterial Membrane Insertase (2024)
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Differential Behavior of Conformational Dynamics in Active and Inactive States of Cannabinoid Receptor 1 (2024)
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Conformational cycle of a protease-containing ABC transporter in lipid nanodiscs reveals the mechanism of cargo-protein coupling (2024)
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Differential Behavior of Conformational Dynamics in Active and Inactive States of Cannabinoid Receptor 1 (2024)
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Cholesterol Dependence of the Conformational Changes in Metabotropic Glutamate Receptor 1 (2024)
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Differential behavior of conformational dynamics in active and inactive states of cannabinoid receptor 1 revealed by microsecond molecular dynamics simulation (2024)
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A purely physics-based computational binding affinity estimation from restrained umbrella sampling simulations (2024)
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cpSRP43 Is Both Highly Flexible and Stable: Structural Insights Using a Combined Experimental and Computational Approach (2023)
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Ins and Outs of Rocker Switch Mechanism in Major Facilitator Superfamily of Transporters (2023)
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Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel (2023)
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Cholesterol dependence on the conformational changes of metabotropic glutamate receptor 1 (mGLuR1) (2023)
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Binding affinity estimation from restrained umbrella sampling simulations (2022)
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Deciphering the Inter-domain Decoupling in the Gram-negative Bacterial Membrane Insertase (2022)
Collaboration Network
Top Collaborators
Mahmoud Moradi
University of Arkansas at Fayetteville
28 shared publications
In database
- Binding affinity estimation from restrained umbrella sampling simulations
- Ins and Outs of Rocker Switch Mechanism in Major Facilitator Superfamily of Transporters
- Prefusion spike protein conformational changes are slower in SARS-CoV-2 than in SARS-CoV-1
- Conformational cycle of a protease-containing ABC transporter in lipid nanodiscs reveals the mechanism of cargo-protein coupling
- Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel
Showing 5 of 28 shared publications
Ugochi H. Isu
University of Arkansas at Fayetteville
8 shared publications
In database
- Prefusion spike protein conformational changes are slower in SARS-CoV-2 than in SARS-CoV-1
- Differential Behavior of Conformational Dynamics in Active and Inactive States of Cannabinoid Receptor 1
- Comparing the Dynamic Differences between X-ray and Cryo-EM Structures of Cannabinoid Receptor 1 using Molecular Dynamics Simulations
- Cholesterol Dependence of the Conformational Changes in Metabotropic Glutamate Receptor 1
- Characterizing the roles of chemo-mechanical couplings in the differential behavior of SARS-CoV-1 and SARS-CoV-2 spike glycoprotein
Showing 5 of 8 shared publications
Vivek Govind Kumar
University of Arkansas at Fayetteville
7 shared publications
In database
- Binding affinity estimation from restrained umbrella sampling simulations
- Prefusion spike protein conformational changes are slower in SARS-CoV-2 than in SARS-CoV-1
- Comparing the Dynamic Differences between X-ray and Cryo-EM Structures of Cannabinoid Receptor 1 using Molecular Dynamics Simulations
- cpSRP43 Is Both Highly Flexible and Stable: Structural Insights Using a Combined Experimental and Computational Approach
- A purely physics-based computational binding affinity estimation from restrained umbrella sampling simulations
Showing 5 of 7 shared publications
Kalyan Immadisetty
5 shared publications
- Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel
- An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulations
- An Investigation of the YidC-Mediated Membrane Insertion of Pf3 Coat Protein Using Molecular Dynamics Simulations
- An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulations
- Elucidating the molecular basis of spontaneous activation in an engineered mechanosensitive channel
James Losey
University of Arkansas at Fayetteville
4 shared publications
In database
- Prefusion spike protein conformational changes are slower in SARS-CoV-2 than in SARS-CoV-1
- Developing a rational approach to designing recombinant proteins for peptide-directed nanoparticle synthesis
- Computational Elucidation of Recombinant Fusion Protein Effect on Peptide-Directed Nanoparticles
- Simulating Freely Diffusing Single-Molecule FRET Data with Consideration of Protein Conformational Dynamics
Shadi A. Badiee
University of Arkansas at Fayetteville
4 shared publications
In database
- Deciphering the Inter-domain Decoupling in the Gram-negative Bacterial Membrane Insertase
- Deciphering the Interdomain Coupling in a Gram-Negative Bacterial Membrane Insertase
- Cholesterol Dependence of the Conformational Changes in Metabotropic Glutamate Receptor 1
- Molecular dynamics investigation of the ph-dependent influenza hemagglutinin conformational change
Matthew Brownd
University of Arkansas at Fayetteville (US)
3 shared publications
- Conformational cycle of a protease-containing ABC transporter in lipid nanodiscs reveals the mechanism of cargo-protein coupling
- Investigation of Cyclic AMP Binding Interactions with Isolated Cyclic Nucleotide Binding Domain of HCN1 Channel using Atomistic Molecular Dynamics Simulations at Microsecond Timescale
- Conformational cycle of a protease-containing ABC transporter in lipid nanodiscs reveals the mechanism of cargo-protein coupling
Seyed Hamid Tabari
University of Arkansas at Fayetteville
3 shared publications
In database
- Cholesterol Dependence of the Conformational Changes in Metabotropic Glutamate Receptor 1
- Developing Efficient Transfer Free Energy Calculation Methods for Hydrophobicity Predictions
- Cholesterol dependence on the conformational changes of metabotropic glutamate receptor 1 (mGLuR1)
Mortaza Derakhshani-Molayousefi
University of Arkansas at Fayetteville
3 shared publications
In database
- Cholesterol Dependence of the Conformational Changes in Metabotropic Glutamate Receptor 1
- Characterizing the roles of chemo-mechanical couplings in the differential behavior of SARS-CoV-1 and SARS-CoV-2 spike glycoprotein
- Cholesterol dependence on the conformational changes of metabotropic glutamate receptor 1 (mGLuR1)
Jeevapani J. Hettige
University of Arkansas at Fayetteville (US)
3 shared publications
- An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulations
- An Investigation of the YidC-Mediated Membrane Insertion of Pf3 Coat Protein Using Molecular Dynamics Simulations
- An investigation of the YidC-mediated membrane insertion of Pf3 coat protein using molecular dynamics simulations
Dawid Chomicz
University of Szczecin (PL)
3 shared publications
- nanoFOLD : sequence design of nanobodies via inverse folding
- Benchmarking antigen-aware inverse folding methods for antibody design
- Benchmarking antigen-aware inverse folding methods for antibody design
Bartosz Janusz
University of Szczecin (PL)
3 shared publications
- nanoFOLD : sequence design of nanobodies via inverse folding
- Benchmarking antigen-aware inverse folding methods for antibody design
- Benchmarking antigen-aware inverse folding methods for antibody design
Paweł Dudzic
University of Szczecin (PL)
3 shared publications
- nanoFOLD : sequence design of nanobodies via inverse folding
- Benchmarking antigen-aware inverse folding methods for antibody design
- Benchmarking antigen-aware inverse folding methods for antibody design
Steven J. Darnell
Boehringer Ingelheim (France) (FR)
3 shared publications
- nanoFOLD : sequence design of nanobodies via inverse folding
- Benchmarking antigen-aware inverse folding methods for antibody design
- Benchmarking antigen-aware inverse folding methods for antibody design
Stephen R. Comeau
Boehringer Ingelheim (France) (FR)
3 shared publications
- nanoFOLD : sequence design of nanobodies via inverse folding
- Benchmarking antigen-aware inverse folding methods for antibody design
- Benchmarking antigen-aware inverse folding methods for antibody design
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