SD
Siva Dasetty
biophysicsMolecular Dynamics Simulationphysics.chem-phphysics.comp-phbiochemistryIntegrin alpha2Integrin beta3MicrotubulesPeptide FragmentsPeptides
On Valency
published · living versionsW_qspcx4nn·v2 · currentpublished
Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential
with Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal, Siddarth K. Achar +8
2 versions
Preprints & journals
13 papers in the corpus · 2015–2026Quantum-accurate atomistic modeling of enzyme catalysis using a machine learned potential2609.09293v2 · Meng Gao, Armin Shayesteh Zadeh, Aniruddha Seal et al.2026 · 0 citationsarXivon Valency
Ultra coarse-grained modeling of chiral molecular fluids10.26434/chemrxiv.15005575/v1 · Siva Dasetty, Trung Dac Nguyen, Patrick G. Sahrmann et al.2026 · 0 citationsChemRxiv
Prediction of αIIbβ3 integrin structures along its minimum free energy activation pathway.40831062 · Dasetty, Siva, Coffman, Robert E, Bidone, Tamara C et al.2025 · 0 citationsBiophysical journal. 2025;124(19):3148-3160
PLUMED Tutorials: A collaborative, community-driven learning ecosystem.40035582 · Tribello, Gareth A, Bonomi, Massimiliano, Bussi, Giovanni et al.2025 · 35 citationsThe Journal of chemical physics. 2025;162(9)
Data-driven equation-free dynamics applied to many-protein complexes: The microtubule tip relaxation.39825563 · Wu, Jiangbo, Dasetty, Siva, Beckett, Daniel et al.2025 · 6 citationsBiophysical journal. 2025;124(22):3853-3866
Reversible ppt-Level Detection of Perfluorooctane Sulfonic Acid in Tap Water using Field-Effect Transistor Sensors10.26434/chemrxiv-2024-6q6q5 · Yuqin Wang, Hyun-June Jang, Max Topel et al.2024 · 3 citationsChemRxiv
Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables.38150421 · Herringer, Nicholas S M, Dasetty, Siva, Gandhi, Diya et al.2024 · 23 citationsJournal of chemical theory and computation. 2024;20(1):178-198
Data-driven prediction of αIIbβ3 integrin activation paths using manifold learning and deep generative modeling.38098231 · Dasetty, Siva, Bidone, Tamara C, Ferguson, Andrew L2024 · 6 citationsBiophysical journal. 2024;123(17):2716-2729
PySAGES: flexible, advanced sampling methods accelerated with GPUs2301.04835v2 · Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. P'erez-Lemus et al.2023 · 26 citationsarXiv
Rational engineering of low temperature activity in thermoalkalophilic Geobacillus thermocatenulatus lipase10.1101/2021.03.14.435354v1 · Wang, W., Dasetty, S., Sarupria, S. et al.2021 · 20 citationsbioRxiv
Advancing Rational Control of Peptide-Surface Complexes.33661633 · Dasetty, Siva, Sarupria, Sapna2021 · 9 citationsThe journal of physical chemistry. B. 2021;125(10):2644-2657
Adsorption of amino acids on graphene: assessment of current force fields.30789189 · Dasetty, Siva, Barrows, John K, Sarupria, Sapna2019 · 41 citationsSoft matter. 2019;15(11):2359-2372
Influence of carbon nanomaterial defects on the formation of protein corona.26877870 · Sengupta, Bishwambhar, Gregory, Wren E, Zhu, Jingyi et al.2020 · 39 citationsRSC advances. 2015;5(100):82395-82402
Career total: 22 works. 13 are in this corpus.
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