An Intuitively Understandable Quality Measure for Theoretical Vibrational Spectra

por Henschel, Henning, van der Spoel, David
Publicado 2020

Simulations of Amyloid-Forming Peptides in the Crystal State

por Hosseini, A. Najla, van der Spoel, David
Publicado 2023

Microscopic origins of conductivity in molten salts unraveled by computer simulations

por Walz, Marie-Madeleine, van der Spoel, David
Publicado 2021

Virus Capsid Dissolution Studied by Microsecond Molecular Dynamics Simulations

por Larsson, Daniel S. D., Liljas, Lars, van der Spoel, David
Publicado 2012

Prediction of Partition Coefficients of Environmental Toxins Using Computational Chemistry Methods

por van der Spoel, David, Manzetti, Sergio, Zhang, Haiyang, Klamt, Andreas
Publicado 2019

Rotational and Translational Diffusion of Proteins as a Function of Concentration

por Bashardanesh, Zahedeh, Elf, Johan, Zhang, Haiyang, van der Spoel, David
Publicado 2019

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

por Ghahremanpour, Mohammad M., van Maaren, Paul J., van der Spoel, David
Publicado 2018

Binding Networks Identify Targetable Protein Pockets for Mechanism-Based Drug Design

por Bálint, Mónika, Zsidó, Balázs Zoltán, van der Spoel, David, Hetényi, Csaba
Publicado 2022

Cooperative Binding of Cyclodextrin Dimers to Isoflavone Analogues Elucidated by Free Energy Calculations

por Zhang, Haiyang, Tan, Tianwei, Hetényi, Csaba, Lv, Yongqin, van der Spoel, David
Publicado 2014

Deciphering Solution Scattering Data with Experimentally Guided Molecular Dynamics Simulations

por Björling, Alexander, Niebling, Stephan, Marcellini, Moreno, van der Spoel, David, Westenhoff, Sebastian
Publicado 2015

Systematic exploration of multiple drug binding sites

por Bálint, Mónika, Jeszenői, Norbert, Horváth, István, van der Spoel, David, Hetényi, Csaba
Publicado 2017

Influence of Na(+) and Mg(2+) ions on RNA structures studied with molecular dynamics simulations

por Fischer, Nina M, Polêto, Marcelo D, Steuer, Jakob, van der Spoel, David
Publicado 2018

Theoretical Infrared Spectra: Quantitative Similarity Measures and Force Fields

por Henschel, Henning, Andersson, Alfred T., Jespers, Willem, Mehdi Ghahremanpour, Mohammad, van der Spoel, David
Publicado 2020

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

por Kříž, Kristian, Schmidt, Lisa, Andersson, Alfred T., Walz, Marie-Madeleine, van der Spoel, David
Publicado 2023

Ten simple rules on how to create open access and reproducible molecular simulations of biological systems

por Elofsson, Arne, Hess, Berk, Lindahl, Erik, Onufriev, Alexey, van der Spoel, David, Wallqvist, Anders
Publicado 2019

Membrane vesiculation induced by proteins of the dengue virus envelope studied by molecular dynamics simulations

por de Oliveira dos Santos Soares, Ricardo, Bortot, Leandro Oliveira, van der Spoel, David, Caliri, Antonio
Publicado 2017

Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Die...

por Caleman, Carl, van Maaren, Paul J., Hong, Minyan, Hub, Jochen S., Costa, Luciano T., van der Spoel, David
Publicado 2011

Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

por Gapsys, Vytautas, Yildirim, Ahmet, Aldeghi, Matteo, Khalak, Yuriy, van der Spoel, David, de Groot, Bert L.
Publicado 2021

Deconvoluting Protein (Un)folding Structural Ensembles Using X-Ray Scattering, Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation

por Nasedkin, Alexandr, Marcellini, Moreno, Religa, Tomasz L., Freund, Stefan M., Menzel, Andreas, Fersht, Alan R., Jemth, Per, van der Spoel, David, Davidsson, Jan
Publicado 2015

Mechanistic Insights into Autoinhibition of the Oncogenic Chromatin Remodeler ALC1

por Lehmann, Laura C., Hewitt, Graeme, Aibara, Shintaro, Leitner, Alexander, Marklund, Emil, Maslen, Sarah L., Maturi, Varun, Chen, Yang, van der Spoel, David, Skehel, J. Mark, Moustakas, Aristidis, Boulton, Simon J., Deindl, Sebastian
Publicado 2017