Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.123, No.31 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (25 articles)

6651 - 6663	Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulation Studies of Nonaqueous Lithium Ion Battery Electrolytes Lim J, Lee KK, Liang CW, Park KH, Kim M, Kwak K, Cho M
6664 - 6672	In Silico Reoptimization of Binding Affinity and Drug-Resistance Circumvention Ability in Kinase Inhibitors: A Case Study with RL-45 and Src Kinase Koneru JK, Sinha S, Mondal J
6673 - 6685	Role of Water Hydrogen Bonding on Transport of Small Molecules inside Hydrophobic Channels Escalante DE, Aksan A
6686 - 6693	Exploring the Origins of Enthalpy-Entropy Compensation by Calorimetric Studies of Cyclodextrin Complexes Schonbeck C, Holm R
6694 - 6704	Impact of the Conformational Variability of Oligopeptides on the Computational Prediction of Their CD Spectra Michaelis M, Hildebrand N, Meissner RH, Wurzler N, Li Z, Hirst JD, Micsonai A, Kardos J, Delle Piane M, Ciacchi LC
6705 - 6715	Testing the Robustness of Solution Force Fields for MD Simulations on Gaseous Protein Ions Lee JH, Pollert K, Konermann L
6716 - 6727	Toward Understanding the Silk Fiber Structure: C-13 Solid-State NMR Studies of the Packing Structures of Alanine Oligomers before and after Trifluoroacetic Acid Treatment Asakura T, Okonogi M, Naito A
6728 - 6739	Accurate Base Pair Energies of Artificially Expanded Genetic Information Systems (AEGIS): Clues for Their Mutagenic Characteristics Behera B, Das P, Jena NR
6740 - 6749	Structural, Photophysical, and Photochemical Characterization of Zinc Protoporphyrin IX in a Dimeric Variant of an Iron Storage Protein: Insights into the Mechanism of Photosensitized H-2 Generation Benavides BS, Acharya R, Clark ER, Basak P, Maroney MJ, Nocek JM, Schanze KS, Kurtz DM
6750 - 6756	Tetrameric A beta 40 and A beta 42 beta-Barrel Structures by Extensive Atomistic Simulations. II. In Aqueous Solution Nguyen PH, Campanera JM, Ngo ST, Loquet A, Derreumaux P
6757 - 6764	Human Acetyl-CoA Carboxylase 1 Is an Isomerase: Carboxyl Transfer Is Activated by Catalytic Effect of Isomerization Wang X, Li YJ, Chen XB, Zhou ZY, Yao JZ
6765 - 6775	Temperature Dependence of the Energy Transfer in LHCII Studied by Two-Dimensional Electronic Spectroscopy Akhtar P, Do TN, Nowakowski PJ, Huerta-Viga A, Khyasudeen MF, Lambrev PH, Tan HS
6776 - 6783	Smart Hybrid Nanocomposite for Photodynamic Inactivation of Cancer Cells with Selectivity Hwang JW, Jung SJ, Cheong TC, Kim Y, Shin EP, Heo I, Kim G, Cho NH, Wang KK, Kim YR
6784 - 6791	pH/Redox-Controlled Interaction between Lipid Membranes and Peptide Derivatives with a "Helmet" Li MY, Wang SJ, Xu J, Xu SH, Liu HL
6792 - 6798	Defect-Assisted Permeation Through a Phospholipid Membrane: Experimental and Computational Study of the Peptide WKW Fathizadeh A, Kogan M, Anderson CM, Webb LJ, Elber R
6799 - 6809	Antioxidant Sensing by Spiropyrans: Substituent Effects and NMR Spectroscopic Studies Garcia J, Addison JB, Liu SZ, Lu S, Faulkner AL, Hodur BM, Balmond EI, Or VW, Yun JH, Trevino K, Shen BW, Shaw JT, Frank NL, Louie AY
6810 - 6822	Predicting Octanol-Water Partition Coefficients: Are Quantum Mechanical Implicit Solvent Models Better than Empirical Fragment-Based Methods? Kundi V, Ho JM
6823 - 6829	Ab Initio Molecular Dynamics Simulations of the Influence of Lithium Bromide Salt on the Deprotonation of Formic Acid in Aqueous Solution Daub CD, Halonen L
6830 - 6841	Toward Achieving the Theoretical Limit of Electron Spin Polarization in Covalently Linked Radical-Chromophore Dyads Tripathi A, Rane V
6842 - 6850	Liquid Structure and Dynamics of Tetraalkylammonium Bromide-Based Deep Eutectic Solvents: Effect of Cation Chain Length Hossain SS, Paul S, Samanta A
6851 - 6856	Kinetics of Aqueous Media Reactions via Ab Initio Enhanced Molecular Dynamics: The Case of Urea Decomposition Polino D, Parrinello M
6857 - 6869	Atomistic Insights into the Layered Microstructure and Time Dependent Stability of [BMIM][PF6] Confined within the Meso-Slit of Carbon Dai ZY, You YJ, Zhu YD, Wang SS, Zhu W, Lu XH
6870 - 6881	Simulating Surfactant Iron Oxide Interfaces: From Density Functional Theory to Molecular Dynamics Latorre CA, Ewen JP, Gattinoni C, Dini D
6882 - 6891	Molecular Modeling of Structure and Dynamics of Nafion Protonation States Sengupta S, Lyulin AV
6892 - 6900	High Polymer Mass Densities at the Mouths of Carbon Nanotubes (CNTs) Control the Diffusion of Small Molecules through CNT-Based Polymer Nanocomposite Membranes Mermigkis PG, Skountzos EN, Mavrantzas VG