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Crystal Growth & Design, ISSN 1528-7483, 09/2019, Volume 19, Issue 9, pp. 5258 - 5266
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 11/2008, Volume 112, Issue 47, p. 14985
Journal Article
Current Topics in Medicinal Chemistry, ISSN 1568-0266, 2017, Volume 17, Issue 23, pp. 2599 - 2616
Journal Article
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 04/2009, Volume 113, Issue 16, pp. 5508 - 5519
Journal Article
Current topics in medicinal chemistry, 2017, Volume 17, Issue 23, p. 2599
Over the last decade, a number of computational methods have been developed, which attempt to evaluate the thermodynamic properties of individual water... 
Thermodynamics | Drug Design | Water - chemistry | Ligands | Molecular Structure | Proteins - chemistry
Journal Article
Bioorganic & Medicinal Chemistry Letters, ISSN 0960-894X, 06/2010, Volume 20, Issue 12, pp. 3550 - 3556
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 11/2008, Volume 112, Issue 47, pp. 14985 - 14992
Nonequilibrium (NE) free energy methods are embarrassingly parallel and may be very conveniently run on desktop computers using distributed computing software.... 
B: Statistical Mechanics, Thermodynamics, Medium Effects | THERMODYNAMIC INTEGRATION | NONNUCLEOSIDE INHIBITORS | LEAD OPTIMIZATION | COMPLEXES | CHEMISTRY, PHYSICAL | HIV-1 REVERSE-TRANSCRIPTASE | SIMULATIONS | CELECOXIB | WATER | Neuraminidase - metabolism | Thermodynamics | Ligands | Proteins - metabolism
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2003, Volume 107, Issue 24, pp. 4869 - 4876
The Hilbert−Huang transform (HHT) is a new method for the analysis of nonstationary signals that allows a signal's frequency and amplitude to be evaluated with... 
CHEMISTRY, PHYSICAL | NUMERICAL-INTEGRATION | SYSTEMS | EMPIRICAL MODE DECOMPOSITION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | Molecular dynamics | Chemistry, Analytic | Analysis | Simulation methods
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 11/2001, Volume 22, Issue 14, pp. 1622 - 1633
The development of a coarse‐grained reduced‐representation model of the hydrocarbon region of a biological membrane is reported. The potential is based on the... 
Gay–Berne | diffusion | lipid model | order parameters | lipid phases | Lipid model | Lipid phases | Order parameters | Diffusion | Gay-berne | Gay-Berne | NEUTRON-DIFFRACTION | LIQUID-CRYSTAL | CHEMISTRY, MULTIDISCIPLINARY | LIPID BILAYER-MEMBRANES | SOLUTE DIFFUSION | DEPENDENCE | PHASE | TEMPERATURE | COMPUTER-SIMULATION | ANISOTROPIC SYSTEMS | PHOSPHOLIPID-BILAYERS
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 03/2003, Volume 107, Issue 9, pp. 2098 - 2110
It has recently been shown that digital filtering methods may be used to selectively enhance or suppress the vibrational motion in a molecular dynamics... 
REACTION PATHS | MEAN FORCE | TRAJECTORIES | CHEMISTRY, PHYSICAL | SYSTEMS | CONFORMATIONAL TRANSITIONS | SIMULATIONS | PROTEINS | ALANINE DIPEPTIDE | AQUEOUS-SOLUTION | WATER | Molecular dynamics | Research | Digital filters | Analysis
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 01/2005, Volume 1, Issue 1, pp. 24 - 35
Reversible Digitally Filtered Molecular Dynamics (RDFMD) is a method of amplifying or suppressing motions in a molecular dynamics simulation, through the... 
INTEGRATION | ESCHERICHIA-COLI | LOOP | CONSTRAINTS | ALGORITHMS | COLI DIHYDROFOLATE-REDUCTASE | PROTEINS | FREE-ENERGY | CHEMISTRY, MULTIDISCIPLINARY | WATER
Journal Article
Protein Engineering, ISSN 0269-2139, 4/2001, Volume 14, Issue 4, pp. 227 - 231
The object of this work was to improve multiple sequence alignments using public-domain software and methods as far as possible. A method is described where... 
Predicted | Alignment | Sequence | Structure | sequence | DATABASE | 70-PERCENT | BIOTECHNOLOGY & APPLIED MICROBIOLOGY | BIOCHEMISTRY & MOLECULAR BIOLOGY | CLASSIFICATION | GENERATION | alignment | predicted | structure | ACCURACY | Amino Acid Sequence | Sequence Alignment - methods | Algorithms | Animals | Protein Structure, Secondary | Humans | Models, Molecular | Proteins - chemistry
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2000, Volume 112, Issue 6, pp. 2586 - 2597
A new method for modifying the course of a molecular dynamics computer simulation is presented. Digitally filtered molecular dynamics (DFMD) applies the... 
ECHOES | TRAJECTORIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | FORCE-FIELD | POTENTIAL FUNCTIONS | PROTEINS | MOTIONS | NUCLEIC-ACIDS | WATER
Journal Article
ACS Omega, ISSN 2470-1343, 09/2017, Volume 2, Issue 9, pp. 5737 - 5747
Aldose reductase is the first enzyme of the polyol pathway in which glucose is converted to fructose via sorbitol. The understanding of this key enzyme is... 
DENSITY | KETO REDUCTASES | ENZYME | DYNAMICS | STATE | SYSTEMS | SIMULATIONS | PROTEINS | CHEMISTRY, MULTIDISCIPLINARY | TYROSINE-48 | PROTONATION
Journal Article
Protein Engineering, ISSN 0269-2139, 04/2001, Volume 14, Issue 4, p. 227
The object of this work was to improve multiple sequence alignments using public-domain software and methods as far as possible. A method is described where... 
Journal Article
Journal of Range Management, ISSN 0022-409X, 1998, Volume 51, Issue 3, pp. 265 - 269
Journal Article
Great Basin Naturalist, ISSN 0017-3614, 10/1998, Volume 58, Issue 4, pp. 344 - 351
Sage Grouse (Centrocercus urophasianus) brood-habitat use was examined during 1992 and 1993 at the Yakima Training Center in Yakima and Kittitas counties,... 
Habitat | Sage Grouse | Broods | Centrocercus urophasianus | Washington | habitat | OREGON | ECOLOGY | broods | AVAILABILITY DATA | BIOLOGY, MISCELLANEOUS
Journal Article
Protein Engineering, ISSN 0269-2139, 04/2001, Volume 14, Issue 4, pp. 227 - 227
The object of this work was to improve multiple sequence alignments using public-domain software and methods as far as possible. A method is described where... 
Journal Article
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