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David van der Spoel

ResearcherID ORCID

Publication Activity (10 Years)

Years Active: 2017-2023
Publications (10 Years): 28

Top Venues

Journal of chemical information and modeling

The Journal of chemical physics

Journal of chemical theory and computation

The journal of physical chemistry letters

Uppsala University

This page only lists publications with an associated author ORCID identifier.

Affiliation History

Uppsala University Jan 1o 2003

Sweden

Professor :: Cell and Molecular Biology

Publications

Kristian Kříž, Lisa Schmidt, Alfred T Andersson, Marie-Madeleine Walz, David van der Spoel
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation. Journal of chemical information and modeling 63 (2) (2023)
Kristian Kříž, Lisa Schmidt, Alfred T Andersson, Marie-Madeleine Walz, David van der Spoel
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation. Journal of chemical information and modeling 63 (2) (2023)
Kristian Kříž, Lisa Schmidt, Alfred T Andersson, Marie-Madeleine Walz, David van der Spoel
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation. Journal of chemical information and modeling 63 (2) (2023)
Kristian Kříž, Lisa Schmidt, Alfred T Andersson, Marie-Madeleine Walz, David van der Spoel
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation. Journal of chemical information and modeling 63 (2) (2023)
Malin Lüking, David van der Spoel, Johan Elf, Gareth A Tribello
Can molecular dynamics be used to simulate biomolecular recognition? The Journal of chemical physics 158 (18) (2023)
Kristian Kříž, Lisa Schmidt, Alfred T Andersson, Marie-Madeleine Walz, David van der Spoel
An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation. Journal of chemical information and modeling (2023)
Mónika Bálint, Balázs Zoltán Zsidó, David van der Spoel, Csaba Hetényi
Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design. International journal of molecular sciences 23 (13) (2022)
Anna Sinelnikova, David van der Spoel
NMR refinement and peptide folding using the GROMACS software. Journal of biomolecular NMR 75 (4-5) (2021)
Flavia Cristina Assis Silva, Tuanan C Lourenço, David van der Spoel, Santiago Aparicio, Rodrigo Azevedo Dos Reis, Luciano T Costa
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 155 (4) (2021)
Marie-Madeleine Walz, David van der Spoel
Microscopic origins of conductivity in molten salts unraveled by computer simulations. Communications chemistry 4 (1) (2021)
Charles L Brooks Iii, David A Case, Steve Plimpton, Benoı T Roux, David van der Spoel, Emad Tajkhorshid
Classical molecular dynamics. The Journal of chemical physics 154 (10) (2021)
Marie-Madeleine Walz, David van der Spoel
Microscopic origins of conductivity in molten salts unraveled by computer simulations. Communications chemistry 4 (1) (2021)
Henning Henschel, Alfred T Andersson, Willem Jespers, Mohammad Mehdi Ghahremanpour, David van der Spoel
Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields. Journal of chemical theory and computation 16 (5) (2020)
Henning Henschel, David van der Spoel
An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra. The journal of physical chemistry letters 11 (14) (2020)
Natasha Kamerlin, Mickaël G Delcey, Sergio Manzetti, David van der Spoel
Toward a Computational Ecotoxicity Assay. Journal of chemical information and modeling 60 (8) (2020)
Marie-Madeleine Walz, David van der Spoel
Systematically improved melting point prediction: a detailed physical simulation model is required. Chemical communications (Cambridge, England) 55 (80) (2019)
Arne Elofsson, Berk Hess, Erik Lindahl, Alexey V Onufriev, David van der Spoel, Anders Wallqvist
Ten simple rules on how to create open access and reproducible molecular simulations of biological systems. PLoS computational biology 15 (1) (2019)
Leandro Oliveira Bortot, Zahedeh Bashardanesh, David van der Spoel
Making Soup: Preparing and Validating Models of the Bacterial Cytoplasm for Molecular Simulation. Journal of chemical information and modeling 60 (1) (2019)
Zahedeh Bashardanesh, David van der Spoel
Impact of Dispersion Coefficient on Simulations of Proteins and Organic Liquids. The journal of physical chemistry. B 122 (33) (2018)
Ahmet Yildirim, Tsjerk A Wassenaar, David van der Spoel
Statistical efficiency of methods for computing free energy of hydration. The Journal of chemical physics 149 (14) (2018)
Haiyang Zhang, Chunhua Yin, Yang Jiang, David van der Spoel
Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models. Journal of chemical information and modeling 58 (5) (2018)
Marie-Madeleine Walz, Mohammad M Ghahremanpour, Paul J van Maaren, David van der Spoel
Phase-Transferable Force Field for Alkali Halides. Journal of chemical theory and computation 14 (11) (2018)
Mohammad Mehdi Ghahremanpour, Paul J van Maaren, Carl Caleman, Geoffrey R Hutchison, David van der Spoel
Polarizable Drude Model with s-Type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields. Journal of chemical theory and computation 14 (11) (2018)
Moreno Marcellini, Alexandr Nasedkin, Burkhard Zietz, Jonas Petersson, Jonathan Vincent, Federico Palazzetti, Erik Malmerberg, Qingyu Kong, Michael Wulff, David van der Spoel, Richard Neutze, Jan Davidsson
Transient isomers in the photodissociation of bromoiodomethane. The Journal of chemical physics 148 (13) (2018)
David van der Spoel, Mohammad Mehdi Ghahremanpour, Justin A Lemkul
Small Molecule Thermochemistry: A Tool for Empirical Force Field Development. The journal of physical chemistry. A 122 (45) (2018)
Mohammad M Ghahremanpour, Paul J van Maaren, David van der Spoel
The Alexandria library, a quantum-chemical database of molecular properties for force field development. Scientific data 5 (2018)
Jin Zhang, Haiyang Zhang, Tao Wu, Qi Wang, David van der Spoel
Comparison of Implicit and Explicit Solvent Models for the Calculation of Solvation Free Energy in Organic Solvents. Journal of chemical theory and computation 13 (3) (2017)
Haiyang Zhang, Yang Jiang, Hai Yan, Chunhua Yin, Tian-Wei Tan, David van der Spoel
Free-Energy Calculations of Ionic Hydration Consistent with the Experimental Hydration Free Energy of the Proton. The journal of physical chemistry letters 8 (12) (2017)

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Publication Activity (10 Years)

Top Topics

Top Venues

David van der Spoel