francescamocci's library 30 articles Export

	Chemical Equilibrium Probed by Two-Dimensional IR Spectroscopy: Hydrogen Bond Dynamics of Methyl Acetate in Water [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 46. (19 November 2009), pp. 12783-12790. by Marco Candelaresi, Marco Pagliai, Manuela Lima, Roberto Righini posted to h-bond by francescamocci on 2009-11-13 10:50:22 as
	Nature of the N−H···S Hydrogen Bond [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 46. (19 November 2009), pp. 12763-12773. by Himansu S. Biswal, Sanjay Wategaonkar posted to h-bond by francescamocci on 2009-11-13 10:48:48 as along with 3 people himansu carlosjavierna qshao
	Sequence Specific Interaction between Promoter DNA and Escherichia coli RNA Polymerase: Comparative Thermodynamic Analysis with One Immobilized Partner [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 46. (19 November 2009), pp. 15399-15408. by Abantika Ganguly, Priya Rajdev, Dipankar Chatterji posted to duplex dna-sequence dna-protein-complex dna by francescamocci on 2009-11-13 10:47:32 as
	Structural Basis of Pathway-Dependent Force Profiles in Stretched DNA [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 46. (19 November 2009), pp. 15364-15371. by Daniel R. Roe, Anne M. Chaka posted to stretched_dna dna conformational_flexibility by francescamocci on 2009-11-13 10:46:05 as
	Effect of Ionic Liquids on the Menschutkin Reaction: An Experimental and Theoretical Study [My Copy] The Journal of Organic Chemistry, Vol. 0, No. 0. (0000) by Riccardo Bini, Cinzia Chiappe, Christian S. Pomelli, Benedetta Parisi posted to ionic_liquids by francescamocci on 2009-11-04 18:09:53 as
	Hybrid Quantum/Classical Molecular Dynamics Simulations of the Proton Transfer Reactions Catalyzed by Ketosteroid Isomerase: Analysis of Hydrogen Bonding, Conformational Motions, and Electrostatics [My Copy] Biochemistry, Vol. 48, No. 44. (10 November 2009), pp. 10608-10619. by Dhruva K. Chakravorty, Alexander V. Soudackov, Sharon Hammes-Schiffer posted to qm-mm proton_transfer_reactions protein molecular_dynamics_simulations hydrogen_bonds by francescamocci on 2009-11-04 18:06:00 as
	A Reliable Quantum-Chemical Protocol for the Characterization of Organic Mixed-Valence Compounds [My Copy] Journal of the American Chemical Society, Vol. 131, No. 44. (11 November 2009), pp. 16292-16302. by Manuel Renz, Kolja Theilacker, Christoph Lambert, Martin Kaupp posted to quantum_chemical computational-methods by francescamocci on 2009-11-04 18:02:06 as
	A Free Energy Pathway for the Interaction of the SRY Protein with Its Binding Site on DNA from Atomistic Simulations [My Copy] Journal of the American Chemical Society, Vol. 131, No. 29. (29 July 2009), pp. 9864-9865. by Benjamin Bouvier, Richard Lavery posted to simulation dna-sequence dna-protein-complex by francescamocci on 2009-10-31 19:24:24 as along with 1 person carlosjavierna
	Magnetically Induced Current Densities in Aromatic, Antiaromatic, Homoaromatic, and Nonaromatic Hydrocarbons [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 30. (30 July 2009), pp. 8668-8676. by Heike Fliegl, Dage Sundholm, Stefan Taubert, Jonas Jusélius, Wim Klopper posted to nmr dft by francescamocci on 2009-10-31 19:21:01 as
	When Sugars Get Wet. A Comprehensive Study of the Behavior of Water on the Surface of Oligosaccharides [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 31. (6 August 2009), pp. 11003-11015. by Sai K. Ramadugu, Ying-Hua Chung, Junchao Xia, Claudio J. Margulis posted to hydration by francescamocci on 2009-10-31 18:49:58 as along with 2 people and 1 group whitead qshao Jiang Research Group
	Absolute Hydration Entropies of Alkali Metal Ions from Molecular Dynamics Simulations [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 30. (30 July 2009), pp. 10255-10260. by Jens Carlsson, Johan Åqvist posted to ion_parameters aqueous_solutions by francescamocci on 2009-10-31 18:47:58 as along with 2 people sobolevnrm carlosjavierna
	Hybrid Quantum Mechanical/Molecular Mechanical Investigation of the β-1,4-Galactosyltransferase-I Mechanism [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 32. (13 August 2009), pp. 11314-11319. by Martin Krupička, Igor Tvaroška posted to qm-mm by francescamocci on 2009-10-31 18:35:12 as
	Stacking Interactions and DNA Intercalation [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 32. (13 August 2009), pp. 11166-11172. by Shen Li, Valentino R. Cooper, T. Thonhauser, Bengt I. Lundqvist, David C. Langreth posted to dna by francescamocci on 2009-10-31 18:32:29 as
	Steric Effects and Solvent Effects on SN2 Reactions [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 32. (13 August 2009), pp. 9109-9114. by Yongho Kim, Christopher J. Cramer, Donald G. Truhlar posted to transition_state_structures substituent_effects steric_effects nucleophilic_substitution_reactions by francescamocci on 2009-10-31 18:27:14 as
	Are There Immobilized Water Molecules around Hydrophobic Groups? Aqueous Solvation of Methanol from First Principles [My Copy] The Journal of Physical Chemistry B In The Journal of Physical Chemistry B, Vol. 113, No. 31. (6 August 2009), pp. 10728-10731. by Pier L. Silvestrelli posted to hydration by francescamocci on 2009-10-31 18:01:47 as along with 1 person willard
	Iodoxolone-Based Hypervalent Iodine Reagents [My Copy] Organic Letters, Vol. 11, No. 16. (20 August 2009), pp. 3578-3581. by Azhar-ul-Haq A. Shah, Zulfiqar A. Khan, Naila Choudhary, et al.Christine Lohölter, Sascha Schäfer, Guillaume P. L. Marie, Umar Farooq, Bernhard Witulski, Thomas Wirth posted to iodine by francescamocci on 2009-10-31 17:58:20 as
	Use of a Dissociative Potential to Simulate Hydration of Na+ and Cl− ions [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 29. (23 July 2009), pp. 9886-9893. by M. B. Webb, S. H. Garofalini, G. W. Scherer posted to water_dissociation aqueous_solutions by francescamocci on 2009-10-31 17:37:45 as
	Accurate Methods for Large Molecular Systems† [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 29. (23 July 2009), pp. 9646-9663. by Mark S. Gordon, Jonathan M. Mullin, Spencer R. Pruitt, Luke B. Roskop, Lyudmila V. Slipchenko, Jerry A. Boatz posted to computational-methods by francescamocci on 2009-10-31 17:33:05 as
	Structural Interpretation of J Coupling Constants in Guanosine and Deoxyguanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation, and Base Pairing [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 29. (23 July 2009), pp. 8379-8386. by Zuzana Vokáčová, F. Matthias Bickelhaupt, JiYí Šponer, Vladimír Sychrovský posted to nmr-prediction j-calculation dna by francescamocci on 2009-10-31 17:29:07 as
	Structure-Dependent DNA Damage and Repair in a Trinucleotide Repeat Sequence [My Copy] Biochemistry, Vol. 48, No. 28. (21 July 2009), pp. 6655-6663. by Daniel A. Jarem, Nicole R. Wilson, Sarah Delaney posted to experimental dna-sequence by francescamocci on 2009-10-31 16:40:41 as
	AM1 Parameters for the Prediction of 1H and 13C NMR Chemical Shifts in Proteins† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 43. (29 October 2009), pp. 11550-11559. by Duane E. Williams, Martin B. Peters, Bing Wang, Adrian E. Roitberg, Kenneth M. Merz posted to semiempirical nmr-prediction by francescamocci on 2009-10-31 16:02:39 as along with 1 person zfekete
	Do Quantum Mechanical Energies Calculated for Small Models of Protein-Active Sites Converge?† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 43. (29 October 2009), pp. 11793-11800. by LiHong Hu, Jenny Eliasson, Jimmy Heimdal, Ulf Ryde posted to reaction_energies qm-mm proton_transfer protein organic-molecules enzyme_reaction dft-evaluation by francescamocci on 2009-10-31 16:01:04 as along with 1 person Gershom
	Extrapolation to the Complete Basis Set Limit of Structural Parameters: Comparison of Different Approaches† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Cristina Puzzarini posted to conformational-preferences by francescamocci on 2009-10-31 15:57:48 as along with 1 person Gershom
	Gas-Phase Geometry Optimization of Biological Molecules as a Reasonable Alternative to a Continuum Environment Description: Fact, Myth, or Fiction?† [My Copy] The Journal of Physical Chemistry A, Vol. 0, No. 0. (0000) by Sérgio F. Sousa, Pedro A. Fernandes, Maria J. Ramos posted to pcm dft-evaluation conformational-preferences by francescamocci on 2009-10-31 15:52:48 as
	Performance of Ab Initio and Density Functional Methods for Conformational Equilibria of CnH2n+2 Alkane Isomers (n = 4−8)† [My Copy] The Journal of Physical Chemistry A, Vol. 113, No. 43. (29 October 2009), pp. 11974-11983. by David Gruzman, Amir Karton, Jan M. L. Martin posted to organic-molecules dft-evaluation conformational-preferences by francescamocci on 2009-10-31 15:46:45 as
	A Theoretical View on the Conformer Stabilization of Butane [My Copy] The Journal of Organic Chemistry, Vol. 74, No. 21. (6 November 2009), pp. 8384-8387. by Rodrigo A. Cormanich, Matheus P. Freitas posted to organic-molecules nbo conformational-preferences by francescamocci on 2009-10-31 15:38:37 as
	A Combined QM/MM Study on the Reductive Half-Reaction of Xanthine Oxidase: Substrate Orientation and Mechanism [My Copy] Journal of the American Chemical Society, Vol. 131, No. 41. (21 October 2009), pp. 14885-14902. by Sebastian Metz, Walter Thiel posted to qm-mm by francescamocci on 2009-10-31 15:33:42 as
	General Theoretical/Computational Tool for Interpreting NMR Spin Relaxation in Proteins [My Copy] The Journal of Physical Chemistry B, Vol. 113, No. 41. (15 October 2009), pp. 13613-13625. by Mirco Zerbetto, Antonino Polimeno, Eva Meirovitch posted to protein nmr-relaxation by francescamocci on 2009-10-31 12:58:38 as along with 1 person agrossfield
	Single-Molecule Dynamics of the DNA−EcoRII Protein Complexes Revealed with High-Speed Atomic Force Microscopy [My Copy] Biochemistry, Vol. 48, No. 44. (10 November 2009), pp. 10492-10498. by Jamie L. Gilmore, Yuki Suzuki, Gintautas Tamulaitis, Virginijus Siksnys, Kunio Takeyasu, Yuri L. Lyubchenko posted to single-molecule-experimental microscopy duplex dna-protein-complex dna by francescamocci on 2009-10-31 12:52:45 as
	Potassium−Lead-Switched G-Quadruplexes: A New Class of DNA Logic Gates [My Copy] Journal of the American Chemical Society, Vol. 131, No. 42. (28 October 2009), pp. 15082-15083. by Tao Li, Erkang Wang, Shaojun Dong posted to quadruplex dna by francescamocci on 2009-10-31 12:47:00 as

Note: You may cite this page as: http://www.citeulike.org/user/francescamocci

dna	6
qm-mm	4
conformational-preferences	4
protein	3
dna-sequence	3
dna-protein-complex	3
organic-molecules	3
dft-evaluation	3
aqueous_solutions	2
computational-methods	2
duplex	2
h-bond	2
hydration	2
nmr-prediction	2
ion_parameters	1
quadruplex	1
proton_transfer_reactions	1
experimental	1
conformational_flexibility	1
molecular_dynamics_simulations	1
nmr-relaxation	1
quantum_chemical	1
nmr	1
simulation	1
enzyme_reaction	1
substituent_effects	1
single-molecule-experimental	1
steric_effects	1
dft	1
microscopy	1
nucleophilic_substitution_reactions	1
proton_transfer	1
semiempirical	1
pcm	1
nbo	1
iodine	1
hydrogen_bonds	1
water_dissociation	1
reaction_energies	1
stretched_dna	1
ionic_liquids	1
j-calculation	1
transition_state_structures	1

francescamocci's library 30 articles Export

francescamocci's tags