Kristian Kriz and David van der Spoel
J. Phys. Chem. Letters 15 (2024) 9974-9978
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
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