A
Alex H. de Vries
Researcher at University of Groningen
Publications - 25
Citations - 6888
Alex H. de Vries is an academic researcher from University of Groningen. The author has contributed to research in topics: Molecular dynamics & Bilayer. The author has an hindex of 17, co-authored 21 publications receiving 5985 citations. Previous affiliations of Alex H. de Vries include Daresbury Laboratory & ETH Zurich.
Papers
More filters
Journal ArticleDOI
The MARTINI force field : Coarse grained model for biomolecular simulations
TL;DR: An improved and extended version of the coarse grained lipid model is presented, coined the MARTINI force field, based on the reproduction of partitioning free energies between polar and apolar phases of a large number of chemical compounds to reproduce the free energies of these chemical building blocks.
Journal ArticleDOI
QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
Paul Sherwood,Alex H. de Vries,Martyn F. Guest,Georg Schreckenbach,C. Richard A. Catlow,Samuel A. French,Alexey A. Sokol,Stefan T. Bromley,Walter Thiel,Alexander J. Turner,S. R. Billeter,Frank Terstegen,Stephan Thiel,John Kendrick,Stephen C. Rogers,John Casci,Mike Watson,Frank King,Elly J. Karlsen,Merethe Sjøvoll,Adil Fahmi,Ansgar Schäfer,Christian Lennartz +22 more
TL;DR: The work of the European project QUASI (Quantum Simulation in Industry, project EP25047) as mentioned in this paper has sought to develop a flexible QM/MM scheme and to apply it to a range of industrial problems.
Journal ArticleDOI
Computer simulation of zeolite structure and reactivity using embedded cluster methods
Paul Sherwood,Alex H. de Vries,Simon J. Collins,Stephen P. Greatbanks,Neil A. Burton,Mark A. Vincent,Ian H. Hillier +6 more
TL;DR: In this article, the authors consider two models for introducing the electrostatic effects of the zeolite lattice, one involves generating a specialised correction potential by fitting a non-periodic array of ca. 60 point charges to the difference between the bare cluster and periodic potentials.
Journal ArticleDOI
Molecular dynamics simulation of the spontaneous formation of a small DPPC vesicle in water in atomistic detail
TL;DR: Molecular dynamics simulations have been used to study the spontaneous aggregation of a concentrated solution of dipalmitoylphosphatidylcholine molecules in water into a small vesicle, which contained a number of water pores and lipid tails were shown to be less ordered.
Journal ArticleDOI
Molecular structure of the lecithin ripple phase
TL;DR: Molecular dynamics simulations of lecithin lipid bilayers in water as they are cooled from the liquid crystalline phase show the spontaneous formation of rippled bilayers, and this model provides an atomic-level model that may be tested by further experiments.