David van der Spoel
Uppsala Universitet
H-index: 69
Europe-Sweden
Top articles of David van der Spoel
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas-and Condensed-Phase Properties of Noble Gases | Journal of Chemical Theory and Computation | Kristian Kříž Paul J van Maaren David van der Spoel | 2024/3/13 |
Martini on the Rocks: Can a Coarse-Grained Force Field Model Crystals? | The Journal of Physical Chemistry Letters | A Najla Hosseini David van der Spoel | 2024/1/23 |
Simulations of Amyloid-Forming Peptides in the Crystal State | The Protein Journal | A Najla Hosseini David Van der Spoel | 2023/6 |
Can molecular dynamics be used to simulate biomolecular recognition? | The Journal of Chemical Physics | Malin Lüking David Van der Spoel Johan Elf Gareth A Tribello | 2023/5/14 |
An imbalance in the force: the need for standardized benchmarks for molecular simulation | Kristian Kriz Lisa Schmidt Alfred T Andersson Marie-Madeleine Walz David van der Spoel | 2023/1/11 | |
Probing phase transitions in organic crystals using atomistic md simulations | ACS Physical Chemistry Au | Lisa Schmidt David Van der Spoel Marie-Madeleine Walz | 2022/11/18 |
Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design | International Journal of Molecular Sciences | Mónika Bálint Balázs Zoltán Zsidó David Van der Spoel Csaba Hetényi | 2022/6/30 |
Quantitative predictions from molecular simulations using explicit or implicit interactions | David Van der Spoel Jin Zhang Haiyang Zhang | 2022/1 | |
Microscopic origins of conductivity in molten salts unraveled by computer simulations | Communications Chemistry | Marie-Madeleine Walz David Van der Spoel | 2021/1/27 |
NMR refinement and peptide folding using the GROMACS software | Journal of Biomolecular NMR | Anna Sinelnikova David van der Spoel | 2021/5 |
Systematic design of biomolecular force fields | David Van der Spoel | 2021/4/1 | |
Classical molecular dynamics | The Journal of chemical physics | Charles L Brooks David A Case Steve Plimpton Benoît Roux David Van der Spoel | 2021/3/14 |
The structure of CO2 and CH4 at the interface of a poly (urethane urea) oligomer model from the microscopic point of view | The Journal of Chemical Physics | Flavia Cristina Assis Silva Tuanan da Costa Lourenço David Van der Spoel Santiago Aparicio Rodrigo Azevedo dos Reis | 2021/7/28 |
Editorial overview: Theory and simulation and their new friends. | Amarda Shehu David Van der Spoel | 2021/3/8 | |
Energetic analysis of succinic acid in water droplets: Insight into the size-dependent solubility of atmospheric nanoparticles | Atmospheric Chemistry and Physics Discussions | Chuchu Chen Xiaoxiang Wang Kurt Binder Mohammad Mehdi Ghahremanpour David van der Spoel | 2021/2/4 |
Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches | Communications Chemistry | Vytautas Gapsys Ahmet Yildirim Matteo Aldeghi Yuriy Khalak David Van der Spoel | 2021/5/11 |
Theoretical infrared spectra: quantitative similarity measures and force fields | Journal of Chemical Theory and Computation | Henning Henschel Alfred T Andersson Willem Jespers Mohammad Mehdi Ghahremanpour David Van der Spoel | 2020/4/9 |
A potential for molecular simulation of compounds with linear moieties | The Journal of Chemical Physics | David Van der Spoel Henning Henschel Paul J van Maaren Mohammad M Ghahremanpour Luciano T Costa | 2020/8/28 |
Propagation of uncertainty in physicochemical data to force field predictions | Physical Review Research | Ahmet Yildirim Mohammad Mehdi Ghahremanpour David Van der Spoel | 2020/8/20 |
Toward a computational ecotoxicity assay | Journal of Chemical Information and Modeling | Natasha Kamerlin Mickaël G Delcey Sergio Manzetti David Van der Spoel | 2020/7/10 |
Co-Authors
