Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

Computer Simulation of Liquids

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Chemistry with ADF

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The Amber biomolecular simulation programs

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The Retinal Conformation and its Environment in Rhodopsin in Light of a New 2.2 Å Crystal Structure

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Quantum Algorithms for Quantum Chemistry and Quantum Materials Science

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Theoretical Insights into Heterogeneous (Photo)electrochemical CO2Reduction

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Electrostatic recognition between superoxide and copper, zinc superoxide dismutase

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Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

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TopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions

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The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

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Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation

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Multiscale Modeling of Biological Functions: From Enzymes to Molecular Machines (Nobel Lecture)

Warshel, A. (2014) · Angewandte Chemie International Edition · doi:10.1002/anie.201403689 · Cited by 245

Multi-scale modelling and simulation in systems biology

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Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

Blunt, N. S., Camps, J., Crawford, O., Izsák, R., Leontica, S., Mirani, A., Moylett, A. E., Scivier, S. A., Sünderhauf, C., Schopf, P., et al. (2022) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.2c00574 · Cited by 192

Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity

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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

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Biomolecular simulation and modelling: status, progress and prospects

van der Kamp, M. W., Shaw, K. E., Woods, C. J., & Mulholland, A. J. (2008) · Journal of The Royal Society Interface · doi:10.1098/rsif.2008.0105.focus · Cited by 90

Crucial Role of Protein Flexibility in Formation of a Stable Reaction Transition State in an α-Amylase Catalysis

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On-the-fly QM/MM docking with attracting cavities.

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A computational study of Mg2+ dehydration in aqueous solution in the presence of HS− and other monovalent anions – Insights to dolomite formation

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EnGens: a computational framework for generation and analysis of representative protein conformational ensembles

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A Practical Guide to All-Atom and Coarse-Grained Molecular Dynamics Simulations Using Amber and Gromacs: A Case Study of Disulfide-Bond Impact on the Intrinsically Disordered Amyloid Beta

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‘Asynchronous reciprocal coupling of Martini 2.2 coarse-grained and CHARMM36 all-atom simulations in an automated multiscale framework’

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From QM/MM to ML/MM: A new era in multiscale modeling

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A subgroup of light-driven sodium pumps with an additional Schiff base counterion

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Workflows and performances in the ranking prediction of 2016 D3R Grand Challenge 2: lessons learned from a collaborative effort.

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Human Carboxylesterase 2 in Cocaine Metabolism

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