tag :: md | BibSonomy

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2Теория и моделирование систем многих частиц
Webseite der Arbeitsgruppe von Prof. Norman (Moskau)
18 years ago by @keinstein
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MD
computing
MDcomputing
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2JEFFLINE
Medical Research Resources, Library Catalog (ThomCat), Micromedex, STAT!Ref, Harrisons, UpToDate, Access Medicine, MD Consult, Ovid, Scopus, More. University Hospital Listing.
19 years ago by @avivagabriel
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Consult
Harrison's
MD
STAT!ref
UpToDate
database
library
medical
medline
micromedex
ovid
pubmed
research
ConsultHarrison'sMDSTAT!refUpToDatedatabaselibrarymedicalmedlinemicromedexovidpubmedresearch
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2JEFFLINE
Medical Research Resources, Library Catalog (ThomCat), Micromedex, STAT!Ref, Harrisons, UpToDate, Access Medicine, MD Consult, Ovid, Scopus, More. University Hospital Listing.
19 years ago by @avivamagnolia
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Harrison's
medical
library
Consult
ovid
pubmed
UpToDate
MD
STAT!ref
medline
research
database
micromedex
Harrison'smedicallibraryConsultovidpubmedUpToDateMDSTAT!refmedlineresearchdatabasemicromedex
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1Nexus between environmental innovation, energy efficiency and environmental sustainability in the lower-income economy
M. Qamruzzaman. GSC Advanced Research and Reviews, 12 (1): 068–083 (July 2022)
2 years ago by @gscarrjournal
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Md
Qamruzzaman
MdQamruzzaman
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1A High Performance Hybrid Two Dimensional Spectral/Spatial NZCC/MD Code for SAC-OCDMA Systems with SDD Detection
B. Redouane, B. Fatima, C. Mohammed, D. Mehdi, and B. Abdelhakim. International Journal of Computer Networks & Communications (IJCNC), 14 (02): 61-75 (March 2022)
3 years ago by @laimbee
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(SDD)
Code
Detection
Dimension
Hybrid
Link
MD
NZCC
Optical
SAC-OCDMA
Spectral/Spatial
Systems
Two-dimensional
(SDD)CodeDetectionDimensionHybridLinkMDNZCCOpticalSAC-OCDMASpectral/SpatialSystemsTwo-dimensional
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1The future of molecular dynamics simulations in drug discovery
D. Borhani, and D. Shaw. Journal of computer-aided molecular design, 26 (1): 15--26 (2012)
4 years ago by @salotz
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anton
deshaw
md
antondeshawmd
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1Four small puzzles that Rosetta doesn't solve
R. Das. PLoS One, 6 (5): e20044 (2011)
4 years ago by @salotz
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md
rosetta
mdrosetta
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1Variational cross-validation of slow dynamical modes in molecular kinetics
R. McGibbon, and V. Pande. The Journal of Chemical Physics, 142 (12): 03B621\_1 (2015)
4 years ago by @salotz
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hyperparameter-optimization
markov-state-model
md
msm
hyperparameter-optimizationmarkov-state-modelmdmsm
(0)
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1Molecular Dynamics Simulation of Halogen Bonding Mimics Experimental Data for Cathepsin L Inhibition
C. Celis-Barros, L. Saavedra-Rivas, J. Salgado, B. Cassels, and G. Zapata-Torres. Journal of Computer-Aided Molecular Design, 29 (1): 37-46 (2015)
5 years ago by @dqcauchile
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atherosclerosis,
bonding,
bromine
cathepsin
cathepsins,
cysteine
design,
discovery,
disease,
dqcauchile
drug
force-field,
halogen
halogenated
inhibitors,
interactions,
l,
md
optimization,
protein-ligand
sigma-hole,
simulation,
atherosclerosis,bonding,brominecathepsincathepsins,cysteinedesign,discovery,disease,dqcauchiledrugforce-field,halogenhalogenatedinhibitors,interactions,l,mdoptimization,protein-ligandsigma-hole,simulation,
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1Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations
D. Gobbo, V. Piretti, R. Di Martino, S. Tripathi, B. Giabbai, P. Storici, N. Demitri, S. Girotto, S. Decherchi, and A. Cavalli. Journal of chemical theory and computation, (2019)
5 years ago by @salotz
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enhanced-sampling
ligand-binding
ligand-unbinding
md
molecular-dynamics
enhanced-samplingligand-bindingligand-unbindingmdmolecular-dynamics
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1Origin of low electron--hole recombination rate in metal halide perovskites
F. Ambrosio, J. Wiktor, F. De Angelis, and A. Pasquarello. Energy & Environmental Science, 11 (1): 101--105 (2018)
6 years ago by @skoerbel
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MD
excitons
ferroelectric_photovoltaics
theory
MDexcitonsferroelectric_photovoltaicstheory
(0)
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1A Review Study on Effect of Steel Fibre and Marble Dust with Strength of Pavement Quality Concrete
K. Jain. International Journal of Trend in Scientific Research and Development, (June 2017)
6 years ago by @ijtsrd
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CS
Civil
Engineering
MD
PQC
CSCivilEngineeringMDPQC
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1Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm
S. Ahn, J. Grate, and E. Darve. The Journal of Chemical Physics, 147 (7): 074115-- (August 2017)
7 years ago by @salotz
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committor-probabilities
enhanced-sampling
md
molecular-dynamics
transition-path-theory
transition-probabilities
we
weighted-ensemble
committor-probabilitiesenhanced-samplingmdmolecular-dynamicstransition-path-theorytransition-probabilitiesweweighted-ensemble
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2Anton 2: Raising the Bar for Performance and Programmability in a Special-purpose Molecular Dynamics Supercomputer
D. Shaw, J. Grossman, J. Bank, B. Batson, J. Butts, J. Chao, M. Deneroff, R. Dror, A. Even, C. Fenton and 35 other author(s). Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, page 41--53. Piscataway, NJ, USA, IEEE Press, (2014)
7 years ago by @salotz
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anton
asic
hardware
md
molecular-dynamics
software
supercomputer
antonasichardwaremdmolecular-dynamicssoftwaresupercomputer
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1Escape of a Small Molecule from Inside T4 Lysozyme by Multiple Pathways
A. Nunes-Alves, D. Zuckerman, and G. Arantes. Biophysical Journal, 114 (5): 1058 - 1066 (2018)
7 years ago by @salotz
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kinetics
lysozyme
md
model-system
molecular-dynamics
rates
t4-lysozyme
unbinding-kinetics
unbinding-pathways
unbinding-rate
kineticslysozymemdmodel-systemmolecular-dynamicsratest4-lysozymeunbinding-kineticsunbinding-pathwaysunbinding-rate
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1Computer simulation of protein folding
M. Levitt, and A. Warshel. Nature, (February 1975)
7 years ago by @salotz
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MD
classic
molecular-dynamics
protein-folding
MDclassicmolecular-dynamicsprotein-folding
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1Dynamics of folded proteins
J. McCammon, B. Gelin, and M. Karplus. Nature, (June 1977)
7 years ago by @salotz
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MD
molecular-dynamics
protein-motions
MDmolecular-dynamicsprotein-motions
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2Unbinding Pathways of VEGFR2 Inhibitors Revealed by Steered Molecular Dynamics
A. Capelli, and G. Costantino. Journal of Chemical Information and Modeling, 54 (11): 3124-3136 (2014)PMID: 25299731.
7 years ago by @salotz
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enhanced-sampling
ligand-unbinding
md
molecular-dynamics
enhanced-samplingligand-unbindingmdmolecular-dynamics
(0)
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1Capturing a Dynamic Chaperone–Substrate Interaction Using NMR-Informed Molecular Modeling
L. Salmon, L. Ahlstrom, S. Horowitz, A. Dickson, C. Brooks, and J. Bardwell. Journal of the American Chemical Society, 138 (31): 9826-9839 (2016)PMID: 27415450.
7 years ago by @salotz
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CSN
MD
NMR
conformation-state-network
molecular-modeling
CSNMDNMRconformation-state-networkmolecular-modeling
(0)
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1OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation
P. Eastman, M. Friedrichs, J. Chodera, R. Radmer, C. Bruns, J. Ku, K. Beauchamp, T. Lane, L. Wang, D. Shukla and 6 other author(s). Journal of Chemical Theory and Computation, 9 (1): 461-469 (January 2013)
8 years ago by @salotz
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GPU
MD
MD-engine
molecular-dynamics
molecular-dynamics-engine
software
GPUMDMD-enginemolecular-dynamicsmolecular-dynamics-enginesoftware
(0)
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2Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH)
A. Bowman, and A. Makriyannis. Journal of Chemical Information and Modeling, 51 (12): 3247-3253 (2011)PMID: 22098169.
8 years ago by @salotz
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MD
drug-design
dynamic-pharmacophore
pharmacophore
MDdrug-designdynamic-pharmacophorepharmacophore
(0)
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1Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins
J. Gelpí, S. Kalko, X. Barril, J. Cirera, X. de la Cruz, F. Luque, and M. Orozco. Proteins: Structure, Function, and Bioinformatics, 45 (4): 428--437 (2001)
8 years ago by @salotz
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CMIP
MD
counterions
interactions
molecular-interaction-potential
molecules
simulations
solvent
water
CMIPMDcounterionsinteractionsmolecular-interaction-potentialmoleculessimulationssolventwater
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1Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics Samplings
O. Carrillo, C. Laughton, and M. Orozco. Journal of Chemical Theory and Computation, 8 (3): 792-799 (2012)PMID: 26593340.
8 years ago by @salotz
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MD
algorithm
essential-dynamics
molecular-dynamics
trajectory-mutation
MDalgorithmessential-dynamicsmolecular-dynamicstrajectory-mutation
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BibSonomy

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2Теория и моделирование систем многих частиц

2JEFFLINE

2JEFFLINE

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1Nexus between environmental innovation, energy efficiency and environmental sustainability in the lower-income economy

1A High Performance Hybrid Two Dimensional Spectral/Spatial NZCC/MD Code for SAC-OCDMA Systems with SDD Detection

1The future of molecular dynamics simulations in drug discovery

1Four small puzzles that Rosetta doesn't solve

1Variational cross-validation of slow dynamical modes in molecular kinetics

1Molecular Dynamics Simulation of Halogen Bonding Mimics Experimental Data for Cathepsin L Inhibition

1Investigating Drug-Target Residence Time in Kinases through Enhanced Sampling Simulations

1Origin of low electron--hole recombination rate in metal halide perovskites

1A Review Study on Effect of Steel Fibre and Marble Dust with Strength of Pavement Quality Concrete

1Efficiently sampling conformations and pathways using the concurrent adaptive sampling (CAS) algorithm

2Anton 2: Raising the Bar for Performance and Programmability in a Special-purpose Molecular Dynamics Supercomputer

1Escape of a Small Molecule from Inside T4 Lysozyme by Multiple Pathways

1Computer simulation of protein folding

1Dynamics of folded proteins

2Unbinding Pathways of VEGFR2 Inhibitors Revealed by Steered Molecular Dynamics

1Capturing a Dynamic Chaperone–Substrate Interaction Using NMR-Informed Molecular Modeling

1OpenMM 4: A Reusable, Extensible, Hardware Independent Library for High Performance Molecular Simulation

2Approximating Protein Flexibility through Dynamic Pharmacophore Models: Application to Fatty Acid Amide Hydrolase (FAAH)

1Classical molecular interaction potentials: Improved setup procedure in molecular dynamics simulations of proteins

1Fast Atomistic Molecular Dynamics Simulations from Essential Dynamics Samplings

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