1983 · The Journal of Chemical Physics
Comparison of simple potential functions for simulating liquid water
43,045 citationsRead
Most cited
1,077 papers in total1994 · The Journal of Chemical Physics
Constant pressure molecular dynamics algorithms
6,052 citationsRead
1992 · The Journal of Chemical Physics
Nosé–Hoover chains: The canonical ensemble via continuous dynamics
5,996 citationsRead
1983 · Molecular Physics
Constant pressure molecular dynamics for molecular systems
3,402 citationsRead
1996 · Molecular Physics
Explicit reversible integrators for extended systems dynamics
1,829 citationsRead
2013 · Molecular Physics
Using collective variables to drive molecular dynamics simulations
1,140 citationsRead
Newest first
1,077 papers in total2022
- Dissolving salt is not equivalent to applying a pressure on waterNature Communications · 119 citations
2021
- Modeling Liquid Water by Climbing up Jacob’s Ladder in Density Functional Theory Facilitated by Using Deep Neural Network PotentialsThe Journal of Physical Chemistry B · 85 citations
2019
2018
- Hydroxide diffuses slower than hydronium in water because its solvated structure inhibits correlated proton transferNature Chemistry · 296 citations
- Exploring functional pairing between surface glycoconjugates and human galectins using programmable glycodendrimersomesProceedings of the National Academy of Sciences · 82 citations
2017
- Ab initio theory and modeling of waterProceedings of the National Academy of Sciences · 497 citations
- Effect of Intercalated Metals on the Electrocatalytic Activity of 1T-MoS2 for the Hydrogen Evolution ReactionACS Energy Letters · 294 citations
- Janus dendrimersomes coassembled from fluorinated, hydrogenated, and hybrid Janus dendrimers as models for cell fusion and fissionProceedings of the National Academy of Sciences · 170 citations
- Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution ReactionJournal of the American Chemical Society · 169 citations
2016
- Accurate first-principles structures and energies of diversely bonded systems from an efficient density functionalNature Chemistry · 963 citations
- Nickel Confined in the Interlayer Region of Birnessite: an Active Electrocatalyst for Water OxidationAngewandte Chemie International Edition · 132 citations
- Self-Sorting and Coassembly of Fluorinated, Hydrogenated, and Hybrid Janus Dendrimers into DendrimersomesJournal of the American Chemical Society · 104 citations
- Onion-like glycodendrimersomes from sequence-defined Janus glycodendrimers and influence of architecture on reactivity to a lectinProceedings of the National Academy of Sciences · 100 citations
- Bioactive cell-like hybrids coassembled from (glyco)dendrimersomes with bacterial membranesProceedings of the National Academy of Sciences · 81 citations
2015
- Membrane Protein Structure, Function, and Dynamics: a Perspective from Experiments and TheoryThe Journal of Membrane Biology · 251 citations
- Understanding TRPV1 activation by ligands: Insights from the binding modes of capsaicin and resiniferatoxinProceedings of the National Academy of Sciences · 177 citations
- Catalytic Metal Ions and Enzymatic Processing of DNA and RNAAccounts of Chemical Research · 172 citations
- Dissecting Molecular Aspects of Cell Interactions Using Glycodendrimersomes with Programmable Glycan Presentation and Engineered Human LectinsAngewandte Chemie International Edition · 110 citations
- High-resolution structures of the M2 channel from influenza A virus reveal dynamic pathways for proton stabilization and transductionProceedings of the National Academy of Sciences · 109 citations
- Glycodendrimersomes from Sequence-Defined Janus Glycodendrimers Reveal High Activity and Sensor Capacity for the Agglutination by Natural Variants of Human LectinsJournal of the American Chemical Society · 102 citations
- Coarse-grained molecular dynamics study of membrane fusion: Curvature effects on free energy barriers along the stalk mechanismThe Journal of Chemical Physics · 91 citations
- Unraveling functional significance of natural variations of a human galectin by glycodendrimersomes with programmable glycan surfaceProceedings of the National Academy of Sciences · 87 citations
- Frustrated Solvation Structures Can Enhance Electron Transfer RatesThe Journal of Physical Chemistry Letters · 85 citations
2014
- Structure of Water at Charged Interfaces: A Molecular Dynamics StudyLangmuir · 175 citations
- Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular DynamicsThe Journal of Physical Chemistry C · 173 citations
- Self-assembly of amphiphilic Janus dendrimers into uniform onion-like dendrimersomes with predictable size and number of bilayersProceedings of the National Academy of Sciences · 169 citations
- Mimicking Biological Membranes with Programmable Glycan Ligands Self‐Assembled from Amphiphilic Janus GlycodendrimersAngewandte Chemie International Edition · 116 citations
- Flipping in the Pore: Discovery of Dual Inhibitors That Bind in Different Orientations to the Wild-Type versus the Amantadine-Resistant S31N Mutant of the Influenza A Virus M2 Proton ChannelJournal of the American Chemical Society · 105 citations
2013
- Structure and inhibition of the drug-resistant S31N mutant of the M2 ion channel of influenza A virusProceedings of the National Academy of Sciences · 228 citations
- Hydration structure of salt solutions from ab initio molecular dynamicsThe Journal of Chemical Physics · 197 citations
Research in numbers
From OpenAlex- article198
- book1
- review1
- The Journal of Chemical Physics35
- Proceedings of the National Academy of Sciences19
- Journal of the American Chemical Society15
- The Journal of Physical Chemistry B14
- Physical Review Letters13
- Michiel Sprik14
- William F. DeGrado13
- Preston B. Moore13
- Virgil Percec11
- Giacomo Fiorin10
Experience and education
Universities
1967 to 2020Rutgers, The State University of New Jersey
1998 to 2010Boston University
2003 to 2009University of the Sciences
2009University of Modena and Reggio Emilia
2007Leiden University
2003 to 2006Louisiana State University
1979 to 1985University of Lethbridge
1976 to 1983Université Paris-Sud
Industry and labs
2010New England Biolabs (United States)
2008The Abdus Salam International Centre for Theoretical Physics (ICTP)