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JOURNAL OF PHYSICAL CHEMISTRY B, ISSN 1520-6106, 06/2014, Volume 118, Issue 24, pp. 6360 - 6363
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 2013, Volume 117, Issue 8, pp. 2328 - 2338
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2018, Volume 122, Issue 21, pp. 5356 - 5367
We present an all-atom molecular dynamics study of the effect of a range of organic solvents (dichloromethane, diethyl ether, toluene, methanol, dimethyl... 
ATOM FORCE-FIELD | MOLECULAR-DYNAMICS | HYDROPHOBIC DRUGS | VORONOI POLYHEDRA | BLOCK-COPOLYMERS | CHEMISTRY, PHYSICAL | SOLUBILITY PROFILES | SIMULATION | DIBLOCK ARMS | UNIMOLECULAR MICELLES | DELIVERY
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 02/2019, Volume 123, Issue 7, pp. 1696 - 1707
We wished to compile a data set of results from the experimental literature to support the development and validation of accurate computational models (force... 
MONOETHER PLUS WATER | AQUEOUS-SOLUTIONS | COARSE-GRAINED MODEL | LIGHT-SCATTERING | CHEMISTRY, PHYSICAL | RESONANCE SELF-DIFFUSION | EXCESS MOLAR VOLUMES | ALKYL CHAIN-LENGTH | MOLECULAR-DYNAMICS SIMULATION | DODECYL-SULFATE MICELLE | ANGLE NEUTRON-SCATTERING
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2004, Volume 108, Issue 21, pp. 6571 - 6581
A rigorous formalism for the extraction of state-to-state transition functions from a Boltzmann-weighted ensemble of microcanonical molecular dynamics... 
TOPOLOGY | BETA-HAIRPIN | MARKOV-CHAINS | LANDSCAPE | LUMPABILITY | MASTER EQUATION | CHEMISTRY, PHYSICAL | BLUE GENE | TRP-CAGE | FREE-ENERGY | SURFACES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 09/2003, Volume 119, Issue 11, pp. 5740 - 5761
Quantitative free energy computation involves both using a model that is sufficiently faithful to the experimental system under study (accuracy) and... 
UNITED-ATOM DESCRIPTION | DYNAMICS SIMULATIONS | THERMODYNAMIC INTEGRATION | COMPUTER-SIMULATED FLUIDS | SOLVATION FREE-ENERGIES | TRANSFERABLE POTENTIALS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | POTENTIAL FUNCTIONS | PERIODIC BOUNDARY-CONDITIONS | MONTE-CARLO SIMULATIONS | EQUILIBRIUM PROPERTIES
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2007, Volume 3, Issue 1, pp. 26 - 41
The growing adoption of generalized-ensemble algorithms for biomolecular simulation has resulted in a resurgence in the use of the weighted histogram analysis... 
MONTE-CARLO | ENSEMBLE | MULTICANONICAL ALGORITHM | TEMPERATURE | PHASE-TRANSITIONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | REPLICA-EXCHANGE | SYSTEMS | ERROR | MOLECULAR-DYNAMICS SIMULATIONS | FREE-ENERGY
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2014, Volume 10, Issue 10, pp. 4515 - 4534
We present the ff14ipq force field, implementing the previously published IPolQ charge set for simulations of complete proteins. Minor modifications to the... 
WATER MODEL | RESP MODEL | SYSTEM | PEPTIDES | CORRELATED MOLECULAR CALCULATIONS | ATOMS ALUMINUM | CHARGES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | ARGON
Journal Article
MOLECULES, ISSN 1420-3049, 12/2018, Volume 23, Issue 12, p. 3131
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2004, Volume 120, Issue 20, pp. 9665 - 9678
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 05/2008, Volume 130, Issue 21, pp. 6749 - 6754
We have investigated two alternative mechanisms for the ring-opening polymerization of L-lacticle using a guanidine-based catalyst, the first involving acetyl... 
AZLACTONES | CYCLIC ESTERS | THIOUREA | BASIS-SETS | MODEL | ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | DYNAMIC KINETIC RESOLUTION | MOLECULES | Analysis | Guanidine | Polymerization | Catalysis | Chemical properties | Lactic acid | Hydrogen bonding
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 08/2016, Volume 120, Issue 30, pp. 7546 - 7568
To develop a detailed picture of the microscopic structure of gelcore star polymers and to elucidate parameters of the synthetic process that might be... 
MOLECULAR-DYNAMICS | DESIGN | DRUG-DELIVERY | LINKED STAR POLYMERS | CHEMISTRY, PHYSICAL | RING-OPENING POLYMERIZATION | ANTICANCER DRUGS | MICELLES | DENDRIMERS | GELATION | COPOLYMERIZATION | Molecular simulation | Usage | Polymers | Structure | Chemical synthesis | Analysis
Journal Article
Macromolecules, ISSN 0024-9297, 12/2017, Volume 50, Issue 24, pp. 9702 - 9712
Star polymers with a cross-linked nanogel core are promising carriers of cargo for therapeutic applications due to the synthetic control of amphiphilicity of... 
NANOPARTICLES | MOLECULAR-DYNAMICS | POLYMER SCIENCE | CONTRAST-VARIATION | SMALL-ANGLE NEUTRON | X-RAY-SCATTERING | FORCE-FIELD | POLYMERIZATION | BLOCK-COPOLYMER MICELLES | DIBLOCK ARMS | DELIVERY
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 05/2004, Volume 108, Issue 21, pp. 6582 - 6594
In this work we demonstrate the use of a rigorous formalism for the extraction of state-to-state transition functions as a way to study the kinetics of protein... 
THERMODYNAMICS | FREE-ENERGY LANDSCAPE | ISOMERIZATION | CHEMISTRY, PHYSICAL | FORCE-FIELD | BLUE GENE | B1 DOMAIN | SECONDARY STRUCTURE | MODEL | SOLVENT | WATER
Journal Article
Journal of Molecular Biology, ISSN 0022-2836, 2004, Volume 336, Issue 1, pp. 241 - 251
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 07/2016, Volume 120, Issue 26, pp. 6337 - 6351
In this paper, we present protocols for simulating micelles using dissipative particle dynamics (and in principle molecular dynamics) that we expect to be... 
TRANSITION | MICELLIZATION | DISSIPATIVE PARTICLE DYNAMICS | DRUG-DELIVERY | COUNTERION | KINETICS | CHEMISTRY, PHYSICAL | FORCE-FIELD | MODEL | POLYMERIC MICELLES | CARRIERS | Dynamics of a particle | Usage | Research | Micelles | Analysis | Simulation methods
Journal Article
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