AS
Aniruddha Seal
physics.chem-phcond-mat.softmolecular dynamicsMolecular Dynamics Simulation2D materialsAntiviralbiophysicsboron nitridecond-mat.mtrl-scicond-mat.stat-mech
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, Siva Dasetty, Siddarth K. Achar +8
2 versions
Preprints & journals
15 papers in the corpus · 2020–2026The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project.42720222 · Sun, Qiming, Hermes, Matthew R, Wu, Xiaojie et al.2026 · 11 citationsThe Journal of chemical physics. 2026;165(10)
Quantum-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
Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.42415957 · Clifford, Helen S, Seal, Aniruddha, Gagliardi, Laura2026 · 0 citationsChemical science. 2026;17(32):15607-15615
Multireference Methods for Chemistry and Materials Science: Automated Active Spaces, Efficient Dynamic Correlation, and Extended Systems.41930730 · Wardzala, Jacob J, Hennefarth, Matthew R, Agarawal, Valay et al.2026 · 11 citationsChemical reviews. 2026;126(8):4592-4618
Computing Reaction Kinetics with MC-PDFT-OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling.41144581 · Seal, Aniruddha, Gagliardi, Laura, Ferguson, Andrew L2025 · 2 citationsThe journal of physical chemistry letters. 2025;16(44):11458-11463
Weighted active space protocol for multireference machine-learned potentials.40953275 · Seal, Aniruddha, Perego, Simone, Hennefarth, Matthew R et al.2026 · 9 citationsProceedings of the National Academy of Sciences of the United States of America. 2025;122(38):e2513693122
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)
A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids.39714012 · Berlaga, Alex, Torkelson, Kaylyn, Seal, Aniruddha et al.2024 · 5 citationsThe Journal of chemical physics. 2024;161(24)
Incorporating ion-specific van der Waals and soft repulsive interactions in the Poisson-Boltzmann theory of electrical double layers.37551893 · Seal, Aniruddha, Tiwari, Utkarsh, Gupta, Ankur et al.2023 · 7 citationsPhysical chemistry chemical physics : PCCP. 2023;25(32):21708-21722
E-Z Isomerization in Guanidine: Second-order Saddle Dynamics, Non-statisticality, and Time-frequency Analysis.36205532 · Rashmi, Richa, Yadav, Pankaj Kumar, Seal, Aniruddha et al.2023 · 3 citationsChemphyschem : a European journal of chemical physics and physical chemistry. 2023;24(2):e202200640
Enthalpic and entropic contributions to interleaflet coupling drive domain registration and antiregistration in biological membrane.35590589 · Sharma, Akshara, Seal, Aniruddha, Iyer, Sahithya S et al.2022 · 8 citationsPhysical review. E. 2022;105(4-1):044408
Modulating Water Slip Using Atomic-Scale Defects: Friction on Realistic Hexagonal Boron Nitride Surfaces.34606287 · Seal, Aniruddha, Govind Rajan, Ananth2021 · 46 citationsNano letters. 2021;21(19):8008-8016
Structural and dynamical heterogeneity of water trapped inside Na+-pumping KR2 rhodopsin in the dark state.34240976 · Santra, Mantu, Seal, Aniruddha, Bhattacharjee, Kankana et al.2021 · 3 citationsThe Journal of chemical physics. 2021;154(21):215101
Unraveling the mechanism of arbidol binding and inhibition of SARS-CoV-2: Insights from atomistic simulations.33387467 · Padhi, Aditya K, Seal, Aniruddha, Khan, Javed Masood et al.2021 · 75 citationsEuropean journal of pharmacology. 2021;894:173836
How Does Arbidol Inhibit the Novel Coronavirus SARS-CoV-2? Atomistic Insights from Molecular Dynamics Simulations10.26434/chemrxiv.12464576.v1 · Aditya Padhi, Aniruddha Seal, Timir Tripathi2020 · 11 citationsChemRxiv
Career total: 20 works. 15 are in this corpus.
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