Journal of Physical Chemistry B

Journal of Physical Chemistry B, Vol.122, No.21 Entire volume, number list

ISSN: 1520-6106 (Print)

In this Issue (45 articles)

5261 - 5277	Tribute to Ken A. Dill Hribar-Lee B, Seok C, Coutsias E, Luksic M, Dill KA
5278 - 5285	Size-Dependent Relationships between Protein Stability and Thermal Unfolding Temperature Have Important Implications for Analysis of Protein Energetics and High-Throughput Assays of Protein-Ligand Interactions Watson MD, Monroe J, Raleigh DP
5286 - 5290	Spatiotemporal Organization of Catalysts Driven by Enhanced Diffusion Weistuch C, Presse S
5291 - 5299	Transfer Learning from Markov Models Leads to Efficient Sampling of Related Systems Sultan MM, Pande VS
5300 - 5307	Solvent Entropy Contributions to Catalytic Activity in Designed and Optimized Kemp Eliminases Belsare S, Pattni V, Heyden M, Head-Gordon T
5308 - 5315	Molecular Dynamics and Neutron Scattering Studies of Mixed Solutions of Caffeine and Pyridine in Water Tavagnacco L, Mason PE, Neilson GW, Saboungi ML, Cesaro A, Brady JW
5316 - 5326	Conformational Dynamics of Matrix Metalloproteinase-1.Triple-Helical Peptide Complexes Karabencheva-Christova TG, Christov CZ, Fields GB
5327 - 5335	Hierarchical Assembly of RNA Three-Dimensional Structures Based on Loop Templates Xu XJ, Chen SJ
5336 - 5346	Quantitative Assessment of the Energetics of Dopamine Translocation by Human Dopamine Transporter Cheng MH, Kaya C, Bahar I
5347 - 5355	RESPEC Incorporates Residue Specificity and the Ligand Effect into the Elastic Network Model Kaynak BT, Findik D, Doruker P
5356 - 5367	Influence of Solvent on the Drug-Loading Process of Amphiphilic Nanogel Star Polymers Carr AC, Piunova VA, Maarof H, Rice JE, Swope WC
5368 - 5374	Path to the Desensitized State of Ligand-Gated Ion Channels: Why Are Inhibitory and Excitatory Receptors Different? Cantor RS
5375 - 5380	Influence of Intermolecular Coupling on the Vibrational Spectrum of Water Matt SM, Ben-Amotz D
5381 - 5388	DNA-Polyelectrolyte Complexation Study: The Effect of Polyion Charge Density and Chemical Nature of the Counterions Serucnik M, Podlipnik C, Hribar-Lee B
5389 - 5399	Flex ddG: Rosetta Ensemble-Based Estimation of Changes in Protein-Protein Binding Affinity upon Mutation Barlow KA, Conchuir SO, Thompson S, Suresh P, Lucas JE, Heinonen M, Kortemme T
5400 - 5408	Theory for the Liquid-Liquid Phase Separation in Aqueous Antibody Solutions Kastelic M, Vlachy V
5409 - 5417	Comparisons of Protein Dynamics from Experimental Structure Ensembles, Molecular Dynamics Ensembles, and Coarse-Grained Elastic Network Models Sankar K, Mishra SK, Jernigan RL
5418 - 5431	A Lattice Model of Charge-Pattern-Dependent Polyampholyte Phase Separation Das S, Eisen A, Lin YH, Chan HS
5432 - 5440	Water Adsorption on Clean and Defective Anatase TiO2 (001) Nanotube Surfaces: A Surface Science Approach Kenmoe S, Lisovski O, Piskunov S, Bocharov D, Zhukovskii YF, Spohr E
5441 - 5447	Lattice Models of Bacterial Nucleoids Goodsell DS, Autin L, Olson AJ
5448 - 5457	Online Optimization of Total Acceptance in Hamiltonian Replica Exchange Simulations MacCallum JL, Muniyat MI, Gaalswyk K
5458 - 5465	Phase Equilibria of Polydisperse Square-Well Chain Fluid Confined in Random Porous Media: TPT of Wertheim and Scaled Particle Theory Hvozd TV, Kalyuzhnyi YV, Cummings PT
5466 - 5486	Biomolecular Simulations under Realistic Macroscopic Salt Conditions Ross GA, Rustenburg AS, Grinaway PB, Fass J, Chodera JD
5487 - 5499	Exploring the Underlying Mechanisms of the Xenopus laevis Embryonic Cell Cycle Zhang K, Wang J
5500 - 5507	Replica Ornstein-Zernike Theory Applied for Studying the Equilibrium Distribution of Electrolytes across Model Membranes Hribar-Lee B, Luksic M
5508 - 5514	Metadynamics Enhanced Markov Modeling of Protein Dynamics Biswas M, Lickert B, Stock G
5515 - 5526	Convergence of Kirkwood-Buff Integrals of Ideal and Nonideal Aqueous Solutions Using Molecular Dynamics Simulations Milzetti J, Nayar D, van der Vegt NFA
5527 - 5533	Quasiharmonic Analysis of the Energy Landscapes of Dihydrofolate Reductase from Piezophiles and Mesophiles Huang Q, Rodgers JM, Hemley RJ, Ichiye T
5534 - 5546	Isotropic-Nematic Transition and Demixing Behavior in Binary Mixtures of Hard Spheres and Hard Spherocylinders Confined in a Disordered Porous Medium: Scaled Particle Theory Hvozd M, Patsahan T, Holovko M
5547 - 5556	Inverse Design of Self-Assembling Frank-Kasper Phases and Insights Into Emergent Quasicrystals Lindquist BA, Jadrich RB, Pineros WD, Truskett TM
5557 - 5566	Effects of Trimethylamine-N-oxide (TMAO) on Hydrophobic and Charged Interactions Su ZQ, Ravindhran G, Dias CL
5567 - 5578	Theory of Sequence Effects in Amyloid Aggregation Huang C, Ghanati E, Schmit JD
5579 - 5598	Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo Gill SC, Lim NM, Grinaway PB, Rustenburg AS, Fass J, Ross GA, Chodera JD, Mobley DL
5599 - 5609	Computational Signaling Protein Dynamics and Geometric Mass Relations in Biomolecular Diffusion Fennell CJ, Ghousifam N, Haseleu JM, Gappa-Fahlenkamp H
5610 - 5622	Model Selection Using BICePs: A Bayesian Approach for Force Field Validation and Parameterization Ge YH, Voelz VA
5623 - 5629	Hinge-Shift Mechanism Modulates Allosteric Regulations in Human Pin1 Campitelli P, Guo JJ, Zhou HX, Ozkan SB
5630 - 5639	Fully Anisotropic Rotational Diffusion Tensor from Molecular Dynamics Simulations Linke M, Kofinger J, Hummer G
5640 - 5648	Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations Duboue-Dijon E, Delcroix P, Martinez-Seara H, Hladilkova J, Coufal P, Krizek T, Jungwirth P
5649 - 5656	Identifying Conformational-Selection and Induced-Fit Aspects in the Binding-Induced Folding of PMI from Markov State Modeling of Atomistic Simulations Paul F, Noe F, Weikl TR
5657 - 5665	Structural Modulation of Human Amylin Protofilaments by Naturally Occurring Mutations Tofoleanu F, Yuan Y, Pickard FC, Tywoniuk B, Brooks BR, Buchete NV
5666 - 5677	Maximum Caliber Can Characterize Genetic Switches with Multiple Hidden Species Firman T, Wedekind S, McMorrow TJ, Ghosh K
5678 - 5693	Transferable Coarse-Grained Models of Liquid-Liquid Equilibrium Using Local Density Potentials Optimized with the Relative Entropy Sanyal T, Shell MS
5694 - 5706	Insights into the Structure of Liquid Water from Nuclear Quantum Effects on the Density and Compressibility of Ice Polymorphs Pamuk B, Allen PB, Fernandez-Serra MV
5707 - 5715	A Computational Study of the Ionic Liquid-Induced Destabilization of the Miniprotein Trp-Cage Uralcan B, Kim SB, Markwalter CE, Prud'homme RK, Debenedetti PG
5716 - 5725	Predicting the Binding Mode of 2-Hydroxypropyl-beta-cyclodextrin to Cholesterol by Means of the MD Simulation and the 3D-RISM-KH Theory Hayashino Y, Sugita M, Arima H, Irie T, Kikuchi T, Hirata F