Diwakar Shukla

76PUBLICATIONS
72CO-AUTHORS
Electrochemical energy storage and conversionDynamics, vibration and vibration controlEvolutionary computationMedical molecular engineering of nucleic acids and proteinsStructure and dynamics of materials
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Publications (76)

|Sep 24, 2026
Substrate binding reorganizes the energetic landscape of Plasmodium falciparum hexose transporter PfHT1.

|Sep 08, 2026
ESMDynamic: Fast and accurate prediction of protein dynamic contact maps from single sequences.

|Aug 20, 2026
AdaptivePy: a unified Python framework for adaptive sampling in molecular dynamics.

|Jul 17, 2026
Variational Autoencoder-enabled High-throughput Drug Screening for HIV Latency Modulators predicted through Noise in Gene Expression.

|May 17, 2026
Solvent Environment Influences Molecular Conformation and Electron Transport in Peptides.

|Apr 27, 2026
Mapping Strigolactone Hydrolysis in DWARF14 via QM/MM String Method.

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Frequent Collaborators

7 joint publications

Xuenan Mi

6 joint publications

Prateek D Bansal

5 joint publications

Chuankai Zhao

5 joint publications

Diego E Kleiman