Pure and Applied Chemistry

Keyword detail

Articles with keyword "molecular dynamics"

Valentina Domenici
Order and dynamics of rod-like and banana-shaped liquid crystals by ²H NMR
2007, Vol. 79, Issue 1, pp. 21-37 [Details + Abstract] [Full text - pdf 383 kB]
Emil Mittag, Denis J. Evans and Stephen R. Williams
Verification of time-reversibility requirementfor systems satisfying the Evans-Searles fluctuation theorem
2007, Vol. 79, Issue 8, pp. 1361-1368 [Details + Abstract] [Full text - pdf 224 kB]
Mahmud Tareq Hassan Khan
Molecular design of tyrosinase inhibitors: A critical review of promising novel inhibitors from synthetic origins
2007, Vol. 79, Issue 12, pp. 2277-2295 [Details + Abstract] [Full text - pdf 315 kB]
Vojko Vlachy
Polyelectrolyte hydration: Theory and experiment
2008, Vol. 80, Issue 6, pp. 1253-1266 [Details + Abstract] [Full text - pdf 260 kB]
Annemie Bogaerts, Christophe De Bie, Maxie Eckert, Violeta Georgieva, Tom Martens, Erik Neyts and Stefan Tinck
Modeling of the plasma chemistry and plasma–surface interactions in reactive plasmas
2010, Vol. 82, Issue 6, pp. 1283-1299 [Details + Abstract] [Full text - pdf 1333 kB]
Maksym Druchok and Vojko Vlachy
Molecular dynamics study of the hydrophobic 6,6-ionene oligocation in aqueous solution with sodium halides
2010, Vol. 82, Issue 10, pp. 1943-1955 [Details + Abstract] [Full text - pdf 1411 kB]
Julian Echave
Why are the low-energy protein normal modes evolutionarily conserved?
2012, Vol. 84, Issue 9, pp. 1931-1937 [Details + Abstract] [Full text - pdf 147 kB]
Benoist Laurent, Samuel Murail, Franck Da Silva, Pierre-Jean Corringer and Marc Baaden
Modeling complex biological systems: From solution chemistry to membranes and channels
2013, Vol. 85, Issue 1, pp. 1-13 [Details + Abstract] [Full text - pdf 2210 kB]
Andrey G. Kalinichev
Molecular models of natural organic matter and its colloidal aggregation in aqueous solutions: Challenges and opportunities for computer simulations
2013, Vol. 85, Issue 1, pp. 149-158 [Details + Abstract] [Full text - pdf 306 kB]
Fausto Martelli, Sacha Abadie, Jean-Pierre Simonin, Rodolphe Vuilleumier and Riccardo Spezia
Lanthanoids(III) and actinoids(III) in water: Diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations
2013, Vol. 85, Issue 1, pp. 237-246 [Details + Abstract] [Full text - pdf 220 kB]
Robert Pendrill, K. Hanna M. Jonsson and Göran Widmalm
Glycan synthesis, structure, and dynamics: A selection
2013, Vol. 85, Issue 9, pp. 1759-1770 [Details + Abstract] [Full text - pdf 634 kB]