Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.118, No.24 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (65 articles)

6357 - 6359	Tribute to William C. Swope Head-Gordon T, Rice J
6360 - 6363	Personal Observations: William C. Swope Swope WC
6368 - 6379	The Effects of Flanking Sequences in the Interaction of Polyglutamine Peptides with a Membrane Bilayer Nagarajan A, Jawahery S, Matysiak S
6380 - 6392	Multistage Unfolding of an SH3 Domain: An Initial Urea-Filled Dry Molten Globule Precedes a Wet Molten Globule with Non-Native Structure Dasgupta A, Udgaonkar JB, Das P
6393 - 6404	Molecular Recognition of Metabotropic Glutamate Receptor Type 1 (mGluR1): Synergistic Understanding with Free Energy Perturbation and Linear Response Modeling Kang SG, Das P, McGrane SJ, Martin AJ, Huynh T, Royyuru AK, Taylor AJ, Jones PG, Zhou RH
6405 - 6416	Comparison of Structure Determination Methods for Intrinsically Disordered Amyloid-beta Peptides Ball KA, Wemmer DE, Head-Gordon T
6417 - 6423	Extensive Conformational Heterogeneity within Protein Cores Bowman GR, Geissler PL
6424 - 6430	Use of Enveloping Distribution Sampling to Evaluate Important Characteristics of Biomolecular Force Fields Huang W, Lin ZX, van Gunsteren WF
6431 - 6437	Field-SEA: A Model for Computing the Solvation Free Energies of Nonpolar, Polar, and Charged Solutes in Water Li LB, Fennell CJ, Dill KA
6438 - 6446	A Fixed-Charge Model for Alcohol Polarization in the Condensed Phase, and Its Role in Small Molecule Hydration Fennell CJ, Wymer KL, Mobley DL
6447 - 6455	Correlation as a Determinant of Configurational Entropy in Supramolecular and Protein Systems Fenley AT, Killian BJ, Hnizdo V, Fedorowicz A, Sharp DS, Gilson MK
6456 - 6465	Modeling Organochlorine Compounds and the sigma-Hole Effect Using a Polarizable Multipole Force Field Mu XJ, Wang QT, Wang LP, Fried SD, Piquemal JP, Dalby KN, Ren PY
6466 - 6474	Time Step Rescaling Recovers Continuous-Time Dynamical Properties for Discrete-Time Langevin Integration of Nonequilibrium Systems Sivak DA, Chodera JD, Crooks GE
6475 - 6481	Statistical Model Selection for Markov Models of Biomolecular Dynamics McGibbon RT, Schwantes CR, Pande VS
6482 - 6490	The Remarkable [ReH9](2-) Dianion: Molecular Structure and Vibrational Frequencies Li CY, Agarwal J, Schaefer HF
6491 - 6497	Molecular Dynamics Simulations of Linear and Cyclic Amphiphilic Polymers in Aqueous and Organic Environments Liu LX, Parameswaran S, Sharma A, Grayson SM, Ashbaugh HS, Rick SW
6498 - 6510	Fundamental Vibrational Frequencies and Spectroscopic Constants of cis-and trans-HOCS, HSCO, and Isotopologues via Quartic Force Fields Fortenberry RC, Huang XC, McCarthy MC, Crawford TD, Lee TJ
6511 - 6518	Filling Up the Heme Pocket Stabilizes Apomyoglobin and Speeds Up Its Folding Goodman JS, Chao SH, Pogorelov TV, Gruebele M
6519 - 6525	Separate Electronic Attenuation Allowing a Spin-Component-Scaled Second-Order Moller-Plesset Theory to Be Effective for Both Thermocheniistry and Noncovalent Interactions Goldey M, Head-Gordon M
6526 - 6530	Expected Distributions of Root-Mean-Square Positional Deviations in Proteins Pitera JW
6531 - 6538	DFT-Derived Reactive Potentials for the Simulation of Activated Processes: the Case of CdTe and CdTe:S Hu XL, Ciaglia R, Pietrucci F, Gallet GA, Andreoni W
6539 - 6552	How Accurately Do Current Force Fields Predict Experimental Peptide Conformations? An Adiabatic Free Energy Dynamics Study Tzanov AT, Cuendet MA, Tuckerman ME
6553 - 6560	Experimental and Computational Studies on the Mechanism of Zwitterionic Ring-Opening Polymerization of delta-Valerolactone with N-Heterocyclic Carbenes Acharya AK, Chang YA, Jones GO, Rice JE, Hedrick JL, Horn HW, Waymouth RM
6561 - 6569	Evaluating the Strength of Salt Bridges: A Comparison of Current Biomolecular Force Fields Debiec KT, Gronenborn AM, Chong LT
6570 - 6585	From Nucleobases to Nucleolipids: An ITC Approach on the Thermodynamics of Their Interactions in Aqueous Solutions Thanassoulas A, Barthelemy P, Navailles L, Sigaud G
6586 - 6596	Why Does Substitution of Thymine by 6-Ethynylpyridone Increase the Thermostability of DNA Double Helices? Halder A, Datta A, Bhattacharyya D, Mitra A
6597 - 6603	Single Molecule Conformational Memory Extraction: P5ab RNA Hairpin Presse S, Peterson J, Lee J, Elms P, MacCallum JL, Marqusee S, Bustamante C, Dill K
6604 - 6613	Mapping the Hydropathy of Amino Acids Based on Their Local Solvation Structure Bonella S, Raimondo D, Milanetti E, Tramontano A, Ciccotti G
6614 - 6625	A Map of Dielectric Heterogeneity in a Membrane Protein: the Hetero-Oligomeric Cytochrome b(6)f Complex Hasan SS, Zakharov SD, Chauvet A, Stadnytskyi V, Savikhin S, Cramer WA
6626 - 6633	Assessment of the Europium(III) Binding Sites on Albumin Using Fluorescence Spectroscopy Tikhonova TN, Shirshin EA, Budylin GS, Fadeev VV, Petrova GP
6634 - 6643	Molecular Organization of Cytochrome c(2) near the Binding Domain of Cytochrome bc(1) Studied by Electron Spin-Lattice Relaxation Enhancement Pietras R, Sarewicz M, Osyczka A
6644 - 6652	Self-Assembly of Cyclo-diphenylalanine Peptides in Vacuum Jeon J, Shell MS
6653 - 6661	Multiple Stimuli-Switchable Bioelectrocatalysis under Physiological Conditions Based on Copolymer Films with Entrapped Enzyme Wang P, Liu S, Liu HY
6662 - 6669	Free Energy Landscape of Lysozyme: Multiple Near-Native Conformational States and Rollover in the Urea Dependence of Folding Energy Yasin UM, Sashi P, Bhuyan AK
6670 - 6679	Experimental and Solid-State Computational Study of Structural and Dynamic Properties in the Equilibrium Form of Temazepam Pajzderska A, Druzbicki K, Gonzalez MA, Jenczyk J, Peplinska B, Jarek M, Mielcarek J, Wasicki J
6680 - 6686	Aluminum Interaction with Glutamate and alpha-Ketoglutarate: A Computational Study Mujika JI, Ugalde JM, Lopez X
6687 - 6701	Role of S-turn2 in the Structure, Dynamics, and Function of Mitochondrial Ribosomal A-Site. A Bioinformatics and Molecular Dynamics Simulation Study Panecka J, Havrila M, Reblova K, Sponer J, Trylska J
6702 - 6713	In Situ Analysis of Bacterial Extracellular Polymeric Substances from a Pseudomonas fluorescens Biofilm by Combined Vibrational and Single Molecule Force Spectroscopies Fahs A, Quiles F, Jamal D, Humbert F, Francius G
6714 - 6720	Mapping Single Molecular Binding Kinetics of Carbohydrate-Binding Module with Crystalline Cellulose by Atomic Force Microscopy Recognition Imaging Zhang MM, Wang B, Xu BQ
6721 - 6732	Putative Hydrogen Bond to Tyrosine M208 in Photosynthetic Reaction Centers from Rhodobacter capsulatus Significantly Slows Primary Charge Separation Saggu M, Carter B, Zhou X, Faries K, Cegelski L, Holten D, Boxer SG, Kirmaier C
6733 - 6741	Interactions of a Water-Soluble Fullerene Derivative with Amyloid-beta Protofibrils: Dynamics, Binding Mechanism, and the Resulting SaltBridge Disruption Zhou XY, Xi WH, Luo Y, Cao SQ, Wei GH
6742 - 6757	Balancing the Interactions of Ions, Water, and DNA in the Drude Polarizable Force Field Savelyev A, MacKerell AD
6758 - 6766	Polarization Dependence of Aragonite Calcium L-Edge XANES Spectrum Indicates c and b Axes Orientation Metzler RA, Rez P
6767 - 6774	Raman Optical Activity of a Cyclic Dipeptide Analyzed by Quantum Chemical Calculations Combined with Molecular Dynamics Simulations Urago H, Suga T, Hirata T, Kodama H, Unno M
6775 - 6784	Majority and Minority Gates Realized in Enzyme-Biocatalyzed Systems Integrated with Logic Networks and Interfaced with Bioelectronic Systems Mailloux S, Guz N, Zakharchenko A, Minko S, Katz E
6785 - 6791	Absence of Schroeder's Paradox in a Nanostructured Block Copolymer Electrolyte Membrane Beers KM, Yakovlev S, Jackson A, Wang X, Hexemer A, Downing KH, Balsara NP
6792 - 6802	Free Energy of PAMAM Dendrimer Adsorption onto Model Biological Membranes Kim Y, Kwak Y, Chang R
6803 - 6814	Salicylamide Cocrystals: Screening, Crystal Structure, Sublimation Thermodynamics, Dissolution, and Solid-State DFT Calculations Manin AN, Voronin AP, Manin NG, Vener MV, Shishkina AV, Lermontov AS, Perlovich GL
6815 - 6828	Ultrafast Dynamics and Computational Studies on Diaminodicyanoquinodimethanes (DADQs) Szablewski M, Fox MA, Dias FB, Namih H, Snedden EW, King SM, Dai DC, Passon LO
6829 - 6838	Carbon Dioxide Solubility in 1-Hexyl-3-methylimidazolium Bis(trifluormethylsulfonyl)imide in a Wide Range of Temperatures and Pressures Safarov J, Hamidova R, Stephan M, Kul I, Shahverdiyev A, Hassel E
6839 - 6849	Aggregation of a Dibenzo[b,def]chrysene Based Organic Photovoltaic Material in Solution Simonov AN, Kemppinen P, Pozo-Gonzalo C, Boas JF, Bilic A, Scully AD, Attia A, Nafady A, Mashkina EA, Winzenberg KN, Watkins SE, Bond AM
6850 - 6863	Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal-Aqua Complexes (Ti-Cu) in Aqueous Solution Yepes D, Seidel R, Winter B, Blumberger J, Jaque P
6864 - 6874	Determination of Size of Molecular Clusters of Ethanol by Means of NMR Diffusometry and Hydrodynamic Calculations Soltesova M, Benda L, Peksa M, Czernek J, Lang J
6875 - 6884	A Nucleation-Based Method to Study Hydrophobic Interactions under Confinement: Enhanced Hydrophobic Association Driven by Energetic Contributions Kim H, Keasler SJ, Chen B
6885 - 6895	Structure and Aggregation in the 1,3-Dialkyl-imidazolium Bis(trifluoromethylsulfonyl)imide Ionic Liquid Family: 2. From Single to Double Long Alkyl Side Chains Bernardes CES, Shimizu K, Ferreira AIMCL, Santos LMNBF, Lopes JNC
6896 - 6907	The Dynamic Process of Atmospheric Water Sorption in [BMIN][Ac]: Quantifying Bulk versus Surface Sorption and Utilizing Atmospheric Water as a Structure Probe Chen Y, Cao YY, Yan CY, Zhang YW, Mu TC
6908 - 6914	Graphene Sculpturene Nanopores for DNA Nucleobase Sensing Sadeghi H, Algaragholy L, Pope T, Bailey S, Visontai D, Manrique D, Ferrer J, Garcia-Suarez V, Sangtarash S, Lambert CJ
6915 - 6921	Structural Rearrangement Accompanying the Ultrafast Electrocyclization Reaction of a Photochromic Molecular Switch Pontecorvo E, Ferrante C, Elles CG, Scopigno T
6922 - 6930	Interaction between Hydrophobically Modified 2-Hydroxyethyl Cellulose and Sodium Dodecyl Sulfate Studied by Viscometry and Two-Dimensional NOE NMR Spectroscopy Lo JT, Yen HT, Tsai CC, Chen BH, Hou SS
6931 - 6936	Influence of Belousov-Zhabotinsky Substrate Concentrations on Autonomous Oscillation of Polymer Chains with Fe(bpy)(3) Catalyst Hara Y, Mayama H, Fujimoto K
6937 - 6945	Arrangement of Fibril Side Chains Studied by Molecular Dynamics and Simulated Infrared and Vibrational Circular Dichroism Spectra Kessler J, Keiderling TA, Bour P
6946 - 6955	Influence of Surface Concentration on Poly(vinyl alcohol) Behavior at the Water-Vacuum Interface: A Molecular Dynamics Simulation Study Tesei G, Paradossi G, Chiessi E
6956 - 6962	Differences in Cationic and Anionic Charge Densities Dictate Zwitterionic Associations and Stimuli Responses Shao Q, Mi L, Han X, Bai T, Liu SJ, Li YT, Jiang SY
6963 - 6971	Phase Behavior Under a Noncentrosymmetric Interaction: Shifted-Charge Colloids Investigated by Monte Carlo Simulation Sanchez-Diaz LE, Shew CY, Li X, Wu B, Smith GS, Chen WR
6972 - 6981	Confinement Effects on the Dynamic Behavior of Poly(D,L-lactic Acid) upon Incorporation in alpha-Cyclodextrin Viciosa MT, Alves NM, Oliveira T, Dionisio M, Mano JF