carlosjavierna's molecular-modeling [34 articles] Export Sort

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	Computational design of ligand binding is not a solved problem [My Copy] Proceedings of the National Academy of Sciences, Vol. 106, No. 44. (3 November 2009), pp. 18491-18496. by Bettina Schreier, Christian Stumpp, Silke Wiesner, Birte HÃ¶cker posted to molecular-modeling by carlosjavierna on 2009-11-03 23:29:59 as along with 3 people reyez zwang pmung
	Rational Prediction of the Herbicidal Activities of Novel Protoporphyrinogen Oxidase Inhibitors by Quantitative Structure−Activity Relationship Model Based on Docking-Guided Active Conformation [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 20. (28 October 2009), pp. 9593-9598. by Beilei Lei, Jiazhong Li, Jing Lu, Juan Du, Huanxiang Liu, Xiaojun Yao posted to qsar molecular-modeling docking by carlosjavierna on 2009-10-21 22:08:56 as
	Study on the inhibitory mechanism and binding mode of the hydroxycoumarin compound NSC158393 to HIV-1 integrase by molecular modeling. [My Copy] Biopolymers, Vol. 91, No. 9. (September 2009), pp. 700-709. by Ming Liu, Xiao Jing J. Cong, Ping Li, Jian Jun J. Tan, Wei Zu Z. Chen, Cun Xin X. Wang posted to binding-mode hiv-1-integrase molecular-modeling by carlosjavierna on 2009-08-05 15:34:41 as along with 1 person oteri
	Application of computer-assisted molecular modeling for immunoassay of low molecular weight food contaminants: A review [My Copy] Analytica Chimica Acta, Vol. 647, No. 2. (11 August 2009), pp. 125-136. by Zhen-Lin Xu, Yu-Dong Shen, Ross C. Beier, et al.Jin-Yi Yang, Hong-Tao Lei, Hong Wang, Yuan-Ming Sun posted to molecular-modeling review by carlosjavierna on 2009-07-08 16:25:21 as
	Perspectives on Computational Organic Chemistry [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 12. (19 June 2009), pp. 4433-4446. by Andrew Streitwieser posted to molecular-modeling by carlosjavierna on 2009-06-13 15:54:28 as
	Representative Amino Acid Side Chain Interactions in Proteins. A Comparison of Highly Accurate Correlated ab Initio Quantum Chemical and Empirical Potential Procedures [My Copy] Journal of Chemical Theory and Computation, Vol. 0, No. 0. (0000) by Karel Berka, Roman Laskowski, Kevin E. Riley, Pavel Hobza, Jiří Vondrášek posted to amino-acids hobza molecular-modeling by carlosjavierna on 2009-04-19 16:22:53 as along with 1 person krapnik
	Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids [My Copy] Journal of Chemical Theory and Computation, Vol. 5, No. 4. (14 April 2009), pp. 1038-1050. by Somisetti V. Sambasivarao, Orlando Acevedo posted to molecular-modeling by carlosjavierna on 2009-04-19 16:10:29 as
	Study on fisetin–aluminium(III) interaction in aqueous buffered solutions by spectroscopy and molecular modeling [My Copy] Journal of Inorganic Biochemistry, Vol. 103, No. 5. (May 2009), pp. 723-730. by Dimitrić, Zoran S. Marković, Dragan S. Veselinović, Jugoslav B. Krstić, Predojević posted to molecular-modeling by carlosjavierna on 2009-04-19 05:42:48 as
	Optimization of the Film-Forming and Storage Conditions of Chitosan as an Antimicrobial Agent [My Copy] Journal of Agricultural and Food Chemistry, Vol. 57, No. 8. (22 April 2009), pp. 3298-3307. by P. Fernandez-Saiz, J. M. Lagarón, M. J. Ocio posted to molecular-modeling by carlosjavierna on 2009-04-19 04:28:37 as
	Molecular Basis for Inhibition of GH84 Glycoside Hydrolases by Substituted Azepanes: Conformational Flexibility Enables Probing of Substrate Distortion [My Copy] Journal of the American Chemical Society, Vol. 131, No. 15. (22 April 2009), pp. 5390-5392. by Filipa Marcelo, Yuan He, Scott A. Yuzwa, et al.Lidia Nieto, Jesús Jiménez-Barbero, Matthieu Sollogoub, David J. Vocadlo, Gideon D. Davies, Yves Blériot posted to molecular-modeling by carlosjavierna on 2009-04-19 04:24:16 as
	Advances in RNA Structure Prediction from Sequence: New Tools for Generating Hypotheses about Viral RNA Structure-Function Relationships [My Copy] J. Virol., Vol. 83, No. 13. (1 July 2009), pp. 6326-6334. by Susan J. Schroeder posted to molecular-modeling by carlosjavierna on 2009-04-16 15:43:06 as along with 3 people onufriev samgj kieran101
	Computer aided identification of recognized drugs as Pseudomonas aeruginosa quorum-sensing inhibitors [My Copy] Antimicrob. Agents Chemother. (13 April 2009), AAC.01283-08. by Liang Yang, Morten T. Rybtke, Tim H. Jakobsen, et al.Morten Hentzer, Thomas Bjarnsholt, Michael Givskov, Tim Tolker-Nielsen posted to molecular-modeling by carlosjavierna on 2009-04-15 04:29:14 as
	Adding an explicit solvent molecule to polarized continuum model for computational study on the conformational population of a highly fluorinated hydrazone [My Copy] Journal of Molecular Structure: THEOCHEM (31 December 2008) by S. Lu posted to comformational-population conformational conformer molecular-modeling by carlosjavierna on 2009-03-29 18:00:47 as
	First-Principles Calculation of pKa Values for Organic Acids in Nonaqueous Solution [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 7. (3 April 2009), pp. 2679-2691. by Feizhi Ding, Jeremy M. Smith, Haobin Wang posted to dft molecular-modeling by carlosjavierna on 2009-03-29 16:09:02 as
	Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 7. (3 April 2009), pp. 2837-2841. by Ariana Beste, A. C. Buchanan posted to dft molecular-modeling by carlosjavierna on 2009-03-29 16:04:23 as
	Binding and Enantiomeric Selectivity of Threonyl-tRNA Synthetase [My Copy] Journal of the American Chemical Society, Vol. 131, No. 11. (25 March 2009), pp. 3848-3849. by Alpeshkumar K. Malde, Alan E. Mark posted to enantiomers enantioselectivity free-energy markae molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-27 14:22:45 as
	Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations [My Copy] Journal of the American Chemical Society, Vol. 131, No. 11. (25 March 2009), pp. 3965-3973. by Severin T. Schneebeli, Michelle L. Hall, Ronald Breslow, Richard Friesner posted to dft enantiomeric-excess enantiomers friesnerr molecular-modeling by carlosjavierna on 2009-03-27 03:18:48 as
	Partial Charge Calculation Method Affects CoMFA QSAR Prediction Accuracy [My Copy] Journal of Chemical Information and Modeling, Vol. 0, No. 0. (0000) by Ruchi R. Mittal, Lisa Harris, Ross A. Mckinnon, Michael J. Sorich posted to molecular-modeling qsar by carlosjavierna on 2009-03-26 16:33:33 as along with 1 person Klapampfer
	Protein Conformational Transitions: The Closure Mechanism of a Kinase Explored by Atomistic Simulations [My Copy] Journal of the American Chemical Society, Vol. 131, No. 1. (14 January 2009), pp. 244-250. by Anna Berteotti, Andrea Cavalli, Davide Branduardi, Francesco L. Gervasio, Maurizio Recanatini, Michele Parrinello posted to modeling molecular-dynamics molecular-dynamics-simulations molecular-modeling open-to-closed by carlosjavierna on 2009-03-15 18:25:26 as along with 1 person and 1 group iivanov McCammon
	Exploring the Folding Free Energy Landscape of Insulin Using Bias Exchange Metadynamics [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3556-3564. by Nevena Todorova, Fabrizio Marinelli, Stefano Piana, Irene Yarovsky posted to folding modeling molecular-modeling by carlosjavierna on 2009-03-15 18:19:54 as
	Side-Chain to Backbone Interactions Dictate the Conformational Preferences of a Cyclopentane Arginine Analogue [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 6. (20 March 2009), pp. 2403-2412. by Guillem Revilla-López, Juan Torras, Ana I. Jiménez, Carlos Cativiela, Ruth Nussinov, Carlos Alemán posted to arg argi arginine modeling molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-15 17:38:42 as
	Role of Cardiolipins in the Inner Mitochondrial Membrane: Insight Gained through Atom-Scale Simulations [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3413-3422. by Tomasz Róg, Hector Martinez-Seara, Nana Munck, Matej Orešič, Mikko Karttunen, Ilpo Vattulainen posted to modeling molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-15 17:06:28 as along with 2 people and 1 group sobolevnrm paulschlesinger baker-group
	Bump-Surface Multicompartment Micelles from a Linear ABC Triblock Copolymer: A Combination Study by Experiment and Computer Simulation [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3333-3338. by Zengwei Ma, Haizhou Yu, Wei Jiang posted to modeling molecular-modeling by carlosjavierna on 2009-03-15 16:48:02 as
	Computer Simulations of Fulleride Anions in Metal-Ammonia Solutions [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3324-3332. by Christopher A. Howard, Neal T. Skipper posted to modeling molecular-modeling monte-carlo by carlosjavierna on 2009-03-15 16:46:19 as
	Molecular Dynamics Study of the Cu2+ Binding-Induced “Structuring” of the N-Terminal Domain of Human Prion Protein [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3277-3279. by Gianni Valensin, Elena Molteni, Daniela Valensin, Magdalena Taraszkiewicz, Henryk Kozlowski posted to modeling molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-15 16:39:00 as along with 1 person scampos
	1,2-Dichloroethane in Haloalkane Dehalogenase Protein and in Water Solvent: A Case Study of the Confinement Effect on Structural and Dynamical Properties [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 11. (19 March 2009), pp. 3257-3263. by Arul N. Murugan, Hans Ågren posted to modeling molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-15 16:35:54 as
	Computational Validation of Protein Nanotubes [My Copy] Nano Letters, Vol. 9, No. 3. (11 March 2009), pp. 1096-1102. by Idit Buch, Bernard R. Brooks, Haim J. Wolfson, Ruth Nussinov posted to bernardrbrooks modeling molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-15 16:03:37 as
	Ion-Specific Interactions between Halides and Basic Amino Acids in Water† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 1969-1975. by Jan Heyda, Tomáš Hrobárik, Pavel Jungwirth posted to amino-acids molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-11 03:09:59 as
	Experimental and Theoretical Characterization of Adsorbed Water on Self-Assembled Monolayers: Understanding the Interaction of Water with Atmospherically Relevant Surfaces† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 2060-2069. by Samar G. Moussa, Theresa M. Mcintire, Milán Szőri, et al.Martina Roeselová, Douglas J. Tobias, Ronald L. Grimm, John C. Hemminger, Barbara J. Finlayson-Pitts posted to douglasjtobias molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-11 01:50:56 as
	Ab Initio Molecular Dynamics Studies of the Liquid−Vapor Interface of an HCl Solution† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 2144-2151. by Hee-Seung Lee, Mark E. Tuckerman posted to abinitio-md abinitio-molecular-dynamics modeling molecular-dynamics-simulations molecular-modeling potential-of-mean-force tuckermanme by carlosjavierna on 2009-03-10 00:22:38 as
	QM/MM Study of Thymidylate Synthase: Enzymatic Motions and the Temperature Dependence of the Rate Limiting Step† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 2176-2182. by Natalia Kanaan, Sergio Martí, Vicent Moliner, Amnon Kohen posted to arg cys molecular-modeling qm-mm qmmm by carlosjavierna on 2009-03-10 00:11:12 as
	Molecular Dynamics Simulations of Methane Hydrate Decomposition† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 10. (12 March 2009), pp. 1913-1921. by Evgeniy M. Myshakin, Hao Jiang, Robert P. Warzinski, Kenneth D. Jordan posted to md molecular-dynamics molecular-dynamics-simulations molecular-modeling by carlosjavierna on 2009-03-10 00:07:08 as
	Many-Body Polarization Effects and the Membrane Dipole Potential [My Copy] Journal of the American Chemical Society, Vol. 0, No. 0. (0000) by Edward Harder, Alexander D. Mackerell, Benoît Roux posted to mackerell molecular-dynamics molecular-dynamics-simulations molecular-modeling roux by carlosjavierna on 2009-02-24 16:42:25 as along with 2 people and 1 group sobolevnrm kafuitay baker-group
	Findings of the Challenge To Predict Aqueous Solubility [My Copy] Journal of Chemical Information and Modeling, Vol. 49, No. 1. (26 January 2009), pp. 1-5. by Anton J. Hopfinger, Emilio X. Esposito, A. Llinàs, R. C. Glen, J. M. Goodman posted to aqueous-solubility molecular-modeling by carlosjavierna on 2009-02-22 04:25:05 as along with 1 person ucbcjbm

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review	103
arg	70
arginine	61
folding	61
molecular-dynamics-simulations	59
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proteins	55
molecular-recognition	46
general	44
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phosphorilation	36
crystal-structure	34
molecular-modeling	34
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conformational-change	22
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hydrogen-bonds	15
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mini-review	14
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cyclodextrin	12
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beta-cyclodextrin	10
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enantioselectivity	8
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genetic_code	8
polyproline-ii	8
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ile	6
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monte-carlo	5
residue-analysis	5
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potential-energy-surface	4
methionine	4
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replica-exchange-molecular-dynamics	4
force-fields	4
inclusion-complex	4
databases	4
ubiquitination	4
acetylation	4
force-field	4
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honig-barry-h	4
tripeptide	4
residue	4
disulfide_bonds	4
hiv	4
water	4
coiled-coil	3
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replica-exchange-md	3
unfolded	3
two-binding-sites	3
stereoselectivity	3
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atoms-in-molecules	3
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beta-turn	3
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active-site	3
karplus-m	3
open-to-closed	3
folding-rates	3
disordered-proteins	3
molecular_basis	3
chaperones	2
cconformational-analysis	2
rotamer-libraries	2
fe	2
alzheimer	2
stereochemistry	2
protein-protein-interactions	2
replica-exchange	2
thornton	2
electrostatic-interactions	2
b-sheet	2
flexibility	2
structural-basis	2
kenethmerz	2
asn	2
hobza	2
dynamics	2
carbon-nanotubes	2
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basico	2
chiral-recognition	2
protein-engineering	2
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thorntonjm	2
featured-article	2
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misfolding	2
web-tools	2
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hobzapavel	2
beta-hairpins	2
beta-bulge	2
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structure-activity-relationship	2
potential-of-mean-force	2
principal-component-analysis	2
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carbapenemases	2
nanotubes	2
ubiquitylation	2
hydrophobic-interactions	2
comformational-population	2
levitt	2
hydrophobicity	2
enzimas	2
enzyme-substrate-complex	1
binding_energy	1
density-functionals	1
amino_acid_sequence	1
pro-chirality	1
bernardrbrooks	1
markae	1
targeted-molecular-dynamics	1
first-principles-molecular-dynamics	1
amyloid-b-protein	1
abinitio-md	1
hiv-1-integrase	1
dimethylation	1
diastereoselectivity	1
conformation-transitions	1
cephalosporinase	1
gamma-turns	1
two-active-sites	1
protein-folding-rates	1
docking-methods	1
shv-1	1
argi	1
coarse-grained-md	1
recognition	1
solvation	1
iron-containing-proteins	1
similarity-methods	1
change	1
hydrogen_bond	1
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jirisponer	1
dihedral	1
enantiomeric-separation	1
fingerprint-methods	1
regioselectivity	1
pmf	1
clinical-diagnosis	1
carbohydrates	1
induced-fit	1
beta_lactamase	1
daggett	1
gilsonmk	1
thanslocation	1
conformational_changes	1
rna	1
post-translational-modification	1
conformational-free-energy-surface	1
trp-cage	1
mass-spectrometry	1
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clbrooksiii	1
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michaellklein	1
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bayly-christopher-i	1
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case	1
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molecular_dynamics_simulations	1
heme	1
conserved-residues	1
protein-drug-interactions	1
thermodynamics	1
angel-e-garcia	1
signal_peptides	1
inouey	1
autodock	1
ciq	1
merzkm	1
pharmacology	1
umbrella-sampling	1
douglasjtobias	1
dipeptides	1
first-principles-md	1
car-parrinello-md	1
deacetylation	1
lxxll-motif	1
pbp1b	1
ethanol-solution	1
alanemark	1
friesnerr	1
his-heme	1
groesl	1
xavierperiole	1
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drug-design	1
cooperativity	1
computational-study	1
car-parrinello-molecular-dynamics	1
discrete-molecular-dynamics	1
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jialigao	1
sulfated-b-cyclodextrin	1
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aqueous-solubility	1
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3d-qsar	1
mackerell	1
conformational-behavior	1
hummer	1
molecular	1
signal_peptide	1
conformational-energy-landscape	1
gly-gly-gly	1
goddardwaiii	1
ionic-peptides	1
drug-protein-interactions	1
fe-landscape	1
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dna-carbon-nanotube	1
hiv-1	1
hydrogen-bondsdensity-functional-theory	1
crystal_structure	1
charmm	1
mutant	1
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free-energy-differences	1
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gly-gly	1
pande-vijay-s	1
abinitio-molecular-dynamics	1
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thermodynamic-studies	1
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extended-spectrum-beta-lactamase	1
tuckermanme	1
coarse-grained-molecular-dynamics	1
mining-minima-method	1
polypeptides	1
chiral-separation	1
antibiotic_resistance	1
kinetics	1
phenilalanine	1
dipeptido	1
swope-william	1
drug-receptor-interactions	1
decarboxilation	1
carlssonj	1
pitera-jed-w	1
substrate-recognition	1
normal-mode-analysis	1
conformational_change	1
analysis	1
succination	1
superfamilies	1
mm-gbsa	1
ethanol	1
trp-zipper	1
donaldgtruhlar	1
inhibitors	1
metalloenzymes	1
computer-imulations	1
remd	1

carlosjavierna's molecular-modeling [34 articles] Export Sort

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