Quantitative Evaluation of Anharmonic Bond Potentials for Molecular Simulations

Paul J. van Maaren and David van der Spoel

Submitted for publication.

Quantification of Anisotropy in Exchange and Dispersion
Interactions: A Simple Model for Physics-Based Force Fields

Kristian Kriz and David van der Spoel

J. Phys. Chem. Letters 15 (2024) 9974-9978

Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases

Kristian Kriz, Paul J. van Maaren and David van der Spoel

J. Chem. Theory Compute 158 (2024) 184106

Martini on the Rocks: Can a Coarse Grained Force Field Model Crystals?

A. Najla Hosseini and David van der Spoel

J. Phys. Chem. Letters 15 (2024) 1079-1088

Can molecular dynamics be used to simulate biomolecular recognition?

Malin Lüking, David van der Spoel, Johan Elf and Gareth A. Tribello

J. Chem. Phys. 158 (2023) 184106

Simulations of Amyloid-forming Peptides in the Crystal State

A. Najla Hosseini and David van der Spoel

This article is part of the tribute to Herman Berendsen.

The Protein Journal 42 (2023) pp. 192-204

An Imbalance in the Force: The Need for Standardised Benchmarks for Molecular Simulation

Kristian Kriz, Lisa Schmidt, Alfred Andersson, Marie-Madeleine Walz & David van der Spoel

J. Chem. Inf. Model. 63 (2023) pp. 412-431

Probing Phase Transitions in Organic Crystals Using Atomistic MD Simulations

Lisa Schmidt, David van der Spoel & Marie-Madeleine Walz

ACS Phys Chem Au 3 (2023) 84-93

Quantitative predictions from molecular simulations using explicit or implicit interactions

David van der Spoel, Jin Zhang, Haiyang Zhang

Wiley Interdisciplinary Reviews: Computational Molecular Science 12 (2022), e1560

Systematic design of biomolecular force fields

David van der Spoel

Current Opinion in Structural Biology 67 (2021) 18-24

Microscopic origins of conductivity in molten salts unraveled by computer simulations

Marie-Madeleine Walz & David van der Spoel

Communications Chemistry 4 (2021),  9 

An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra

Henning Henschel and David van der Spoel

J. Phys. Chem. Lett. 11 (2020), 5471–5475

Rotational and Translational Diffusion of Proteins as a Function of Concentration

Zahedeh Bashardanesh, Johan Elf, Haiyang Zhang, and David van der Spoel

ACS Omega 4 (2019), 20654–20664

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

David van der Spoel, Sergio Manzetti, Haiyang Zhang and Andreas Klamt

ACS Omega 4 (2019), 13772–13781

Phase-Transferable Force Field for Alkali Halides

Marie-Madeleine Walz, Mohammad M. Ghahremanpour, Paul J. van Maaren, and David van der Spoel

J. Chem. Theory Comput. 14 (2018), 5933–5948

Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields

Mohammad Mehdi Ghahremanpour, Paul J. van Maaren, Carl Caleman, Geoffrey R. Hutchison, and David van der Spoel

J. Chem. Theory Comput. 14 (2018), 5553–5566

The Alexandria library, a quantum-chemical database of molecular properties for force field development

Mohammad M. Ghahremanpour, Paul J. van Maaren & David van der Spoel

Scientific Data 5(2018) 180062