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The Journal of Physical Chemistry B, ISSN 1520-6106, 01/2015, Volume 119, Issue 3, pp. 736 - 742
Metadynamics is a powerful and well-established enhanced sampling method for exploring and quantifying free energy surfaces of complex systems as a function of... 
CHEMISTRY, PHYSICAL | SIMULATION | MOLECULAR-DYNAMICS | Molecular simulation | Analysis | Constants, Physical | Time dependence | Simulation | Mathematical analysis | Physical chemistry | Constants | Complex systems | Estimators | Free energy
Journal Article
Environmental Science & Technology, ISSN 0013-936X, 11/2014, Volume 48, Issue 21, pp. 12477 - 12491
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2011, Volume 115, Issue 49, pp. 14556 - 14562
We find that vibrational contributions to a solute’s free energy are in general insensitive to whether the solute vibrational frequencies are computed in the... 
B: Statistical Mechanics, Thermodynamics, Medium Effects | SURFACE | CHEMISTRY, PHYSICAL | UNIVERSAL APPROACH | Measurement | Transition temperature | Research | Phase transformations (Statistical physics) | Force and energy | Partitions | Solvation | Approximation | Computation | Mathematical analysis | Continuums | Mathematical models | Free energy
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 7/2017, Volume 114, Issue 28, pp. E5494 - E5503
Journal Article
JOURNAL OF COMPUTATIONAL CHEMISTRY, ISSN 0192-8651, 08/2009, Volume 30, Issue 11, pp. 1692 - 1700
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 2/2007, Volume 104, Issue 6, pp. 1817 - 1822
The kinetics of biomolecular isomerization processes, such as protein folding, is governed by a free-energy surface of high dimensionality and complexity. As... 
Approximation | Isomerization | Complex networks | Coordinate systems | Mathematical minima | Kinetics | Granularity | Modeling | Modularity | Free energy | TRANSITION | PROTEIN | MODELS | MULTIDISCIPLINARY SCIENCES | DYNAMICS | SYSTEMS | VIEW | SURFACES | LIQUIDS | Alanine - analogs & derivatives | Thermodynamics | Models, Chemical | Protein Folding | Protein folding | Research | Biological Sciences | Physical Sciences
Journal Article
FEBS Letters, ISSN 0014-5793, 04/2013, Volume 587, Issue 8, pp. 1062 - 1066
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 3/2015, Volume 112, Issue 11, pp. 3235 - 3240
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 9, p. 94108
Biased sampling of collective variables is widely used to accelerate rare events in molecular simulations and to explore free energy surfaces. However,... 
METADYNAMICS | MOLECULAR-DYNAMICS | RARE EVENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMULATIONS | EXCHANGE | EFFICIENT | SURFACES | Variables | Computer simulation | Molecular dynamics | Computing time | Sampling | Free energy | Energy conversion efficiency | Physics - Chemical Physics
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 10/2019, Volume 151, Issue 13, p. 134707
The adhesion strength between a flexible membrane and a solid substrate (formally the free energy of adhesion per unit area) is difficult to determine... 
DIOXIDE NANOPARTICLES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | VALIDATION | CHEMISTRY, PHYSICAL | FORCE-FIELD | TOXICITY | SILICA | Anatase | Rutile | Enthalpy | Surface chemistry | Molecular dynamics | Lipids | Substrates | Silicon dioxide | Free energy | Adhesive strength | Planes | Adsorption | Cleavage | Titanium dioxide
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 02/2012, Volume 33, Issue 4, pp. 453 - 465
Journal Article
Science, ISSN 0036-8075, 9/2011, Volume 333, Issue 6051, pp. 1875 - 1878
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 10/2019, Volume 123, Issue 42, pp. 8910 - 8915
Increasing the accuracy of the evaluation of ligand-binding energies is one of the most important tasks of current computational biology. Here we explore the... 
SURFACE | CHEMISTRY, PHYSICAL | PROTEINS | EFFICIENT | DRUG DISCOVERY | ACCURACY
Journal Article
Scientific Reports, ISSN 2045-2322, 10/2015, Volume 5, Issue 1, p. 14860
Absolute values of surface energy and surface stress of solids are hardly accessible by experiment. Here, we investigate the temperature dependence of both... 
METALS | APPROXIMATION | MULTIDISCIPLINARY SCIENCES | TENSION | MODEL | ELASTIC-CONSTANTS | DEPENDENCE | Vibrations | Surface properties | Iron | Temperature effects | Free energy | Teknik och teknologier | Materials Engineering | Engineering and Technology | Materialteknik
Journal Article
Construction and Building Materials, ISSN 0950-0618, 10/2013, Volume 47, pp. 254 - 260
In order to improve the road performance of asphalt mixture, the cohesion and adhesion of asphalt mastic which is the most important component of asphalt... 
Cohesion | Asphalt | Moisture damage | Filler | Surface free energy | Adhesion | MINERALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CONTACT-ANGLE | COMPONENTS | TENSION | ENGINEERING, CIVIL | CONSTRUCTION & BUILDING TECHNOLOGY | AGGREGATE | INTERFACES | Mechanical properties | Chemical properties | Properties | Analysis
Journal Article