2077 - 2086 |
Differential Binding Models for Direct and Reverse Isothermal Titration Calorimetry Herrera I, Winnik MA |
2087 - 2094 |
An Environmentally Sensitive Fluorescent Dye as a Multidimensional Probe of Amyloid Formation Yates EV, Meisl G, Knowles TPJ, Dobson CM |
2095 - 2105 |
Monte Carlo Simulations of Glu-242 in Cytochrome c Oxidase Samudio BM, Couch V, Stuchebrukhov AA |
2106 - 2114 |
Single-Molecule Studies of Unlabeled Full-Length p53 Protein Binding to DNA Nuttall P, Lee K, Ciccarella P, Carminati M, Ferrar G, Kim KB, Albrechet T |
2115 - 2123 |
Do Solvated Electrons (e(aq)(-)) Reduce DNA Bases? A Gaussian 4 and Density Functional Theory- Molecular Dynamics Study Kumar A, Adhikary A, Shamoun L, Sevilla MD |
2124 - 2131 |
Potential Interference of Protein-Protein Interactions by Graphyne Luan BQ, Huynh T, Zhou RH |
2132 - 2137 |
Thermodynamic Study on the Protonation Reactions of Glyphosate in Aqueous Solution: Potentiometry, Calorimetry and NMR spectroscopy Liu BJ, Dong L, Yu QH, Li XL, Wu FC, Tan ZY, Luo SZ |
2138 - 2144 |
The Role of Conformational Changes in Molecular Recognition Ahmad M, Helms V, Kalinina OV, Lengauer T |
2145 - 2154 |
Insights into the Inhibitory Mechanism of D13-9001 to the Multidrug Transporter AcrB through Molecular Dynamics Simulations Zuo ZC, Weng JW, Wang WN |
2155 - 2164 |
Enhancing Paradynamics for QM/MM Sampling of Enzymatic Reactions Lameira J, Kupchencko I, Warshel A |
2165 - 2178 |
Without Binding ATP, Human Rad51 Does Not Form Helical Filaments on ssDNA Schay G, Borka B, Kernya L, Bulyaki E, Kardos J, Fekete M, Fidy J |
2179 - 2186 |
Single-Molecule Stochastic Analysis of Channeling Enzyme Tryptophan Synthase Loutchko D, Gonze D, Mikhailov AS |
2187 - 2197 |
Interaction of the Heparin-Binding Consensus Sequence of beta-Amyloid Peptides with Heparin and Heparin-Derived Oligosaccharides Nguyen K, Rabenstein DL |
2198 - 2208 |
Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer Daily MD, Baer MD, Mundy CJ |
2209 - 2215 |
Altruistic Metadynamics: Multisystem Biased Simulation Hosek P, Toulcova D, Bortolato A, Spiwok V |
2216 - 2224 |
Theoretical Characterization of the H-Bonding and Stacking Potential of Two Nonstandard Nucleobases Expanding the Genetic Alphabet Chawla M, Credendino R, Chermak E, Oliva R, Cavallo L |
2225 - 2233 |
Deprotonation of Water Ligands in V, Cr, Mn, Fe, and Co Complexes Reduces Oxidation-Driven Carboxylate Ligand Frequency Shifts Chuah WY, Frankcombe TJ |
2234 - 2240 |
Comparison of Replica Exchange Simulations of a Kinetically Trapped Protein Conformational State and its Native Form Olson MA, Legler PM, Goldman ER |
2241 - 2248 |
Gallium as a Therapeutic Agent: A Thermodynamic Evaluation of the Competition between Ga3+ and Fe3+ Ions in Metalloproteins Nikolova V, Angelova S, Markova N, Dudev T |
2249 - 2256 |
Monitoring the Transmembrane Proton Gradient Generated by Cytochrome bo(3) in Tethered Bilayer Lipid Membranes Using SEIRA Spectroscopy Wiebalck S, Kozuch J, Forbrig E, Tzschucke CC, Jeuken LJC, Hildebrandt P |
2257 - 2261 |
Revisiting the Thermodynamics of Water Surfaces and the Effects of Surfactant Head Group Hu D, Mafi A, Chou KC |
2262 - 2270 |
Kinetics of a Multilamellar Lipid Vesicle Ripening: Simulation and Theory Xu R, He XH |
2271 - 2280 |
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution I: Acid and Base Coordinate and Charge Dynamics Daschakraborty S, Kiefer PM, Miller Y, Motro Y, Pines D, Pines E, Hynes JT |
2281 - 2290 |
Reaction Mechanism for Direct Proton Transfer from Carbonic Acid to a Strong Base in Aqueous Solution II: Solvent Coordinate-Dependent Reaction Path Daschakraborty S, Kiefer PM, Miller Y, Motro Y, Pines D, Pines E, Hynes JT |
2291 - 2299 |
Simulations of Ice Nucleation by Model AgI Disks and Plates Zielke SA, Bertram AK, Patey GN |
2300 - 2310 |
PC-SAFT Modeling of CO2 Solubilities in Deep Eutectic Solvents Zubeir LF, Held C, Sadowski G, Kroon MC |
2311 - 2322 |
Thallium Transfer from Hydrochloric Acid Media into Pure Ionic Liquids Tereshatov EE, Boltoeva MY, Mazan V, Volia MF, Folden CM |
2323 - 2332 |
First-Principles Simulations of One- and Two-Photon Absorption Band Shapes of the Bis(BF2) Core Complex Zalesny R, Murugan NA, Tian GJ, Medved M, Agren H |
2333 - 2342 |
Synthesis, Ensemble, and Single Molecule Characterization of a Diphenyl-Acetylene Linked Terrylenediimide Dimer Kennes K, Baeten Y, Stappert S, Mullen K, Hofkens J, Van der Auweraer M, Vosch T, Fron E |
2343 - 2351 |
Ion Pairing in Alkali Nitrate Electrolyte Solutions Xie WJ, Zhang Z, Gao YQ |
2352 - 2361 |
Model Dependency of TMAO's Counteracting Effect Against Action of Urea: Kast Model versus Osmotic Model of TMAO Borgohain G, Paul S |
2362 - 2371 |
Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics Cervinka C, Padua AAH, Fulem M |
2372 - 2379 |
Multiscale Modeling of the Effect of Pressure on the Interfacial Tension and Other Cohesion Parameters in Binary Mixtures Mayoral E, Nahmad-Achar E |
2380 - 2387 |
pH Dependent Chiroptical Properties of (1R,2R)- and (1S,2S)-trans-Cyclohexane Diesters and Diamides from VCD, ECD, and CPL Spectroscopy Mazzeo G, Abbate S, Longhi G, Castiglioni E, Boiadjiev SE, Lightner DA |
2388 - 2396 |
Picosecond Pulse Radiolysis of Propylene Carbonate as a Solute in Water and as a Solvent Marignier JL, Torche F, Le Caer S, Mostafavi M, Belloni J |
2397 - 2406 |
Protonic Ammonium Nitrate Ionic Liquids and Their Mixtures: Insights into Their Thermophysical Behavior Lopes JNC, Esperanca JMSS, de Ferro AM, Pereiro AB, Plechkova NV, Rebelo LPN, Seddon KR, Vazquez-Fernandez I |
2407 - 2417 |
Proton Quantization and Vibrational Relaxation in Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer in a Solvated Phenol-Amine Complex Goyal P, Schwerdtfeger CA, Soudackov AV, Hammes-Schiffer S |
2418 - 2422 |
Rigid Single Carbon-Carbon Bond That Does Not Rotate in Water Gadogbe M, Zhou YD, Zou SL, Zhang DM |
2423 - 2433 |
Solution-State Structure and Affinities of Cyclodextrin:Fentanyl Complexes by Nuclear Magnetic Resonance Spectroscopy and Molecular Dynamics Simulation Mayer BP, Kennedy DJ, Lau EY, Valdez CA |
2434 - 2439 |
Picosecond Pulse Radiolysis of Highly Concentrated Carbonate Solutions Ghalei M, Ma J, Schmidhammer U, Vandenborre J, Fattahi M, Mostafavi M |
2440 - 2451 |
How Acidic Is Carbonic Acid? Pines D, Ditkovich J, Mukra T, Miller Y, Kiefer PM, Daschakraborty S, Hynes JT, Pines E |
2452 - 2459 |
How Sodium Chloride Salt Inhibits the Formation of CO2 Gas Hydrates Holzammer C, Finckenstein A, Will S, Braeuer AS |
2460 - 2470 |
Sodium Chloride, NaCl/epsilon: New Force Field Fuentes-Azcatl R, Barbosa MC |
2471 - 2483 |
Complex Structural and Dynamical Interplay of Cyano-Based Ionic Liquids Weber H, Kirchner B |
2484 - 2490 |
What Is the Best Method to Fit Time-Resolved Data? A Comparison of the Residual Minimization and the Maximum Likelihood Techniques As Applied to Experimental Time-Correlated, Single-Photon Counting Data Santra K, Zhan JC, Song XY, Smith EA, Vaswani N, Petrich JW |
2491 - 2499 |
Reorientational Relaxation of Small Solutes in Viscoelastic Liquids Yamaguchi T, Abe Y, Nishiyama K |
2500 - 2506 |
Electron Solvation in Liquid Ammonia: Lithium, Sodium, Magnesium, and Calcium as Electron Sources Chaban VV, Prezhdo OV |
2507 - 2516 |
Polymer Optical Constants from Long-Range Corrected DFT Calculations Maekawa S, Moorthi K |
2517 - 2525 |
Freezing Transitions of Nanoconfined Coarse-Grained Water Show Subtle Dependence on Confining Environment Lu Q, Straub JE |
2526 - 2537 |
Modeling the Structure of Complex Aluminosilicate Glasses: The Effect of Zinc Addition Bernasconi A, Dapiaggi M, Pavese A, Agostini G, Bernasconi M, Bowron DT |
2538 - 2543 |
Characterization of Adsorbed Molecular Water on the Surface of a Stretched Polytetrafluoroethylene Tape Analyzed by H-1 NMR Wakai C, Shimoaka T, Hasegawa T |
2544 - 2556 |
Tunable Percolation in Semiconducting Binary Polymer Nanoparticle Glasses Renna LA, Bag M, Gehan TS, Han X, Lahti PM, Maroudas D, Venkataraman D |
2557 - 2568 |
Phase Behavior of Poly(vinylidene fluoride)-graft-poly(diethylene glycol methyl ether methacrylate) in Alcohol-Water System: Coexistence of LCST and UCST Kuila A, Maity N, Chatterjee DP, Nandi AK |
2569 - 2577 |
Fully Atomistic Simulations of the Ionic Liquid Crystal [C(16)mim][NO3]: Orientational Order Parameters and Voids Distribution Saielli G |
2578 - 2585 |
Distribution and Dynamic Properties of Xenon Dissolved in the Ionic Smectic Phase of [C(16)mim][NO3]: MD Simulation and Theoretical Model Frezzato D, Saielli G |
2586 - 2595 |
Poly(vinyl benzyl trimethylammonium chloride) Homo and Block Copolymers Complexation with DNA Haladjova E, Mountrichas G, Pispas S, Rangelov S |
2596 - 2603 |
Diminished Splay Stiffening in Weak Gels of Calamitic-Bent-Core Nematic Composites Vimala S, Nair GG, Prasad SK, Veerabhadraswamy BN, Hiremath US |
2604 - 2611 |
Sampling Depths, Depth Shifts, and Depth Resolutions for Bi-n(+) Ion Analysis in Argon Gas Cluster Depth Profiles Havelund R, Seah MP, Gilmore IS |
2612 - 2624 |
Analysis of Flame Retardancy in Polymer Blends by Synchrotron X-ray K-edge Tomography and Interferometric Phase Contrast Movies Olatinwo MB, Ham K, McCarney J, Marathe S, Ge JH, Knapp G, Butler LG |
2625 - 2637 |
Complex Formation Between Lysozyme and Stabilized Micelles with a Mixed Poly(ethylene oxide)/Poly(acrylic acid) Shell Karayianni M, Gancheva V, Pispas S, Petrov P |
2638 - 2643 |
Nature of Mesoscopic Organization in Protic Ionic Liquid-Alcohol Mixtures Schroer W, Triolo A, Russina O |
2644 - 2645 |
Comment on "Reaction Coordinates and Pathways of Mechanochemical Transformations" Quapp W, Bofill JM |
2646 - 2647 |
Reply to "Comment on'Reaction Coordinates and Pathways of Mechanochemical Transformations'" Avdoshenko SM, Makarov DE |