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Journal of Chemical Physics, ISSN 0021-9606, 11/2013, Volume 139, Issue 20, p. 201102
Establishing the relative orientation of the two benzene molecules in the dimer has remained an enigmatic challenge. Consensus has narrowed the choice of... 
MOLECULAR-DYNAMICS | SPECTROSCOPY | DETAILS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | AROMATIC INTERACTIONS | RAMAN | Hydrocarbons | Molecular dynamics | Dimers | Benzene | Free energy
Journal Article
Current Opinion in Structural Biology, ISSN 0959-440X, 06/2015, Volume 32, pp. 25 - 32
A major challenge facing the community involves identification of mutations that drive cancer. Analyses of cancer genomes to detect, and distinguish, ‘driver’... 
EGFR KINASE | ACTIVATION | SIGNATURES | FREE-ENERGY LANDSCAPE | BIOCHEMISTRY & MOLECULAR BIOLOGY | GENES | ONCOGENIC MUTATIONS | MECHANISMS | SOMATIC MUTATIONS | MISSENSE MUTATIONS | KINASE DOMAIN | CELL BIOLOGY | Proteins - genetics | Models, Molecular | Animals | Mutation | Neoplasms - genetics | Humans | Automobile drivers | Genetic aspects | Cancer
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 02/2014, Volume 136, Issue 7, pp. 2858 - 2865
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 10/2012, Volume 109, Issue 44, pp. 17783 - 17788
Journal Article
Science, ISSN 0036-8075, 1/2010, Volume 327, Issue 5965, pp. 560 - 563
The study of clusters has provided a tangible link between local geometry and bulk condensed matter, but experiments have not yet systematically explored the... 
Potential energy | Moments of inertia | Particle interactions | Reports | Entropy | Mathematical minima | Movies | Rotation | Free energy | Probabilities | Symmetry | MECHANICS | STATICS | SYMMETRY | MONATOMIC SYSTEMS | MULTIDISCIPLINARY SCIENCES | STATISTICAL THERMODYNAMICS | PACKING | LIQUIDS | RANGE | Thermodynamics | Clusters (Chemistry) | Research | Chemical bonds | Spheres
Journal Article
NATURE COMMUNICATIONS, ISSN 2041-1723, 10/2019, Volume 10, Issue 1, pp. 1 - 11
Retroviral integration, the process of covalently inserting viral DNA into the host genome, is a point of no return in the replication cycle. Yet, strand... 
MECHANISM | HIV-1 DNA INTEGRATION | PATHWAY | MULTIDISCIPLINARY SCIENCES | COMPLEXES | STRAND TRANSFER | TORQUE | BINDING | SUPERCOILED DNA | Interfaces | Dynamic tests | Allosteric properties | Integration | Site selection | Genomes | Deoxyribonucleic acid--DNA | Free energy | Intermediates
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 09/2018, Volume 149, Issue 9, p. 094101
Collective variables (CVs), when chosen judiciously, can play an important role in recognizing rate-limiting processes and rare events in any biomolecular... 
TRANSITION | ENSEMBLE | MOLECULAR-DYNAMICS | FOLDING PATHWAYS | EVENTS | MODELS | MECHANISM | FREE-ENERGY LANDSCAPE | KINETICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SIMULATIONS | Proteins | Constituents | Sensitivity analysis | Computer simulation | Metastable state | Independent component analysis | Markov chains | Free energy | Folding | Helicity | Optimization
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 12/2016, Volume 145, Issue 21, p. 211909
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 09/2017, Volume 114, Issue 36, p. 9617
In transmissible spongiform encephalopathies (TSEs), which are lethal neurodegenerative diseases that affect humans and a wide range of other mammalian... 
Data analysis | Transformation | Polypeptides | Landscape | Scrapie | Neurodegenerative diseases | Data processing | Transmissible spongiform encephalopathy | Free energy | Studies | Neurological diseases | Rodents | Amyloid | Prion protein | Spongiform encephalopathies
Journal Article
Nature Chemistry, ISSN 1755-4330, 07/2018, Volume 10, Issue 7, pp. 732 - 739
De novo design and construction of stimuli-responsive protein assemblies that predictably switch between discrete conformational states remains an essential... 
EVOLUTION | MOLECULAR RECOGNITION | COMPUTATIONAL DESIGN | COMPLEXES | CRYSTALS | GRAPHENE | AUXETIC MATERIALS | BINDING | CHEMISTRY, MULTIDISCIPLINARY | PRINCIPLES | WATER | Proteins | Organic chemistry | Self assembly | Lattices | Molecular dynamics | Entropy | Electron microscopy | Electrostatic properties | Redesign | Free energy | Molecular chains | Structural analysis | MATERIALS SCIENCE
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 6/2016, Volume 113, Issue 24, pp. 6665 - 6670
Journal Article
Journal Article