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D

David van der Spoel

uppsala university

65H-index
248Paper Count
7.8WCitation Count
Published Papers 92
Publication Date
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Bayesian Modeling of Polarizable Water: Lessons for Force Field Development
errJournal of Chemical Theory and Computation
IF5.5
err2026-05-23
err0
errOAAI
errAlfred T. Nordman; Stefan Engblom; David van der Spoel
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LacI strikes a balance between stability and inducibility
errNucleic Acids Research
IF13.1
err2026-04-08
err0
errOAAI
errJinwen Yuan; Malin Lüking; Spartak Zikrin; Beer Chakra Sen; Emil Marklund; David van der Spoel; David Fange; Johan Elf; null
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Beyond Partitioning: Using Force Field Science to Evaluate Electrostatics Models
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-01
err0
errOAAI
errHosseini, A. Najla; Kriz, Kristian; van der Spoel, David
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Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases (vol 20, pg 2362, 2024)
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-12-01
err0
PREAI
errKriz, Kristian; van Maaren, Paul J.; van der Spoel, David
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errSave
Bayesian three-point water models
errnpj Computational Materials
IF11.9
err2025-11-30
err0
errOAAI
errAlfred T. Nordman; Stefan Engblom; David van der Spoel
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Evolutionary machine learning of physics-based force fields in high-dimensional parameter-space
errDigital Discovery
IF5.6
err2025-07-26
err0
errOAAI
errDavid van der Spoel; Julián Marrades; Kristian Kříž; A. Najla Hosseini; Alfred T. Nordman; João Paulo; Marie-Madeleine Walz; Paul J. van Maaren; Mohammad M. Ghahremanpour
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Quantitative evaluation of anharmonic bond potentials for molecular simulations
errDIGITAL DISCOVERY
IF5.6
err2025-01-01
err0
errOAAI
errvan Maaren, Paul J.; van der Spoel, David
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Impact of Combination Rules, Level of Theory, and Potential Function on the Modeling of Gas- and Condensed-Phase Properties of Noble Gases
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-03-13
err4
errOAAI
errKriz, Kristian; van Maaren, Paul J.; van der Spoel, David
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Can molecular dynamics be used to simulate biomolecular recognition?
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-05-09
err2
errOAAI
errLueking, Malin; van der Spoel, David; Elf, Johan; Tribello, Gareth A. A.
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An Imbalance in the Force: The Need for Standardized Benchmarks for Molecular Simulation
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2023-01-11
err6
errOAAI
errKriz, Kristian; Schmidt, Lisa; Andersson, Alfred T.; Walz, Marie-Madeleine; van der Spoel, David
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Probing Phase Transitions in Organic Crystals Using Atomistic MD Simulations
errACS PHYSICAL CHEMISTRY AU
IF4.3
err2022-11-18
err9
errOAAI
errSchmidt, Lisa; van der Spoel, David; Walz, Marie-Madeleine
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The structure of CO2 and CH4 at the interface of a poly(urethane urea) oligomer model from the microscopic point of view
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-07-26
err4
PREAI
errAssis Silva, Flavia Cristina; Lourenco, Tuanan da Costa; van der Spoel, David; Aparicio, Santiago; dos Reis, Rodrigo Azevedo; Costa, Luciano T.
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Quantitative predictions from molecular simulations using explicit or implicit interactions
errWILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
IF27
err2021-06-22
err18
errOAAI
errvan der Spoel, David; Zhang, Jin; Zhang, Haiyang
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Accurate absolute free energies for ligand-protein binding based on non-equilibrium approaches
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2021-05-11
err67
errOAAI
errGapsys, Vytautas; Yildirim, Ahmet; Aldeghi, Matteo; Khalak, Yuriy; van der Spoel, David; de Groot, Bert L.
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errSave
Systematic design of biomolecular force fields
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2021-04-01
err39
errOAAI
errvan der Spoel, David
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errSave
Editorial overview: Theory and simulation and their new friends
errCURRENT OPINION IN STRUCTURAL BIOLOGY
IF7
err2021-04-01
err1
PREAI
errShehu, Amarda; Van der Spoel, David
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Classical molecular dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2021-03-11
err35
errOAAI
errBrooks, Charles L., III; Case, David A.; Plimpton, Steve; Roux, Benoit; van der Spoel, David; Tajkhorshid, Emad
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Microscopic origins of conductivity in molten salts unraveled by computer simulations
errCOMMUNICATIONS CHEMISTRY
IF6.2
err2021-01-27
err12
errOAAI
errWalz, Marie-Madeleine; van der Spoel, David
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errSave
A potential for molecular simulation of compounds with linear moieties
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-08-26
err8
errOAAI
errvan der Spoel, David; Henschel, Henning; van Maaren, Paul J.; Ghahremanpour, Mohammad M.; Costa, Luciano T.
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Propagation of uncertainty in physicochemical data to force field predictions
errPHYSICAL REVIEW RESEARCH
IF4.2
err2020-08-20
err4
errOAAI
errYildirim, Ahmet; Ghahremanpour, Mohammad Mehdi; van der Spoel, David
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Research Directions

No research directions
Co-authors
Cooperation Journals
B
Benoı̂t Roux
H-index: 128 · Papers: 722
A
Alexander D. MacKerell
H-index: 107 · Papers: 766
D
David A. Case
H-index: 107 · Papers: 518
C
Charles L. Brooks
H-index: 104 · Papers: 675
H
Henry N. Chapman
H-index: 89 · Papers: 693
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