| 7999 - 8008 |
Development of Polarizable Models for Molecular Mechanical Calculations. 3. Polarizable Water Models Conforming to Thole Polarization Screening Schemes
Wang J, Cieplak P, Cai Q, Hsieh MJ, Wang JM, Duan Y, Luo R |
| 8009 - 8023 |
QM/MM Trajectory Surface Hopping Approach to Photoisomerization of Rhodopsin and Isorhodopsin: The Origin of Faster and More Efficient Isomerization for Rhodopsin
Chung WC, Nanbu S, Ishida T |
| 8024 - 8030 |
Quantitative Evaluation of Adhesion of Osteosarcoma Cells to Hydrophobic Polymer Substrate with Tunable Elasticity
Yoshikawa HY, Cui J, Kratz K, Matsuzaki T, Nakabayashi S, Marx A, Engel U, Lendlein A, Tanaka M |
| 8031 - 8037 |
Coarse-Grained Model for the Interconversion between Native and Liquid Ammonia-Treated Crystalline Cellulose
Bellesia G, Chundawat SPS, Langan P, Redondo A, Dale BE, Gnanakaran S |
| 8038 - 8044 |
Dinuclear Copper Complexes with Imidazole Derivative Ligands: A Theoretical Study Related to Catechol Oxidase Activity
Martinez A, Membrillo I, Ugalde-Saldivar VM, Gasque L |
| 8045 - 8057 |
Coarse-Grained Modeling of the Self-Association of Therapeutic Monoclonal Antibodies
Chaudhri A, Zarraga IE, Kamerzell TJ, Brandt JP, Patapoff TW, Shire SJ, Voth GA |
| 8058 - 8063 |
Reduction of Guanosyl Radical by Cysteine and Cysteine-Glycine Studied by Time-Resolved CIDNP
Morozova OB, Kaptein R, Yurkovskaya AV |
| 8064 - 8073 |
The Central Role of Gln63 for the Hydrogen Bonding Network and UV-Visible Spectrum of the AppA BLUF Domain
Hsiao YW, Gotze JP, Thiel W |
| 8074 - 8083 |
Degree of Polymerization of Glucan Chains Shapes the Structure Fluctuations and Melting Thermodynamics of a Cellulose Microfibril
Chang R, Gross AS, Chu JW |
| 8084 - 8094 |
Ionized Trillysine: A Model System for Understanding the Nonrandom Structure of Poly-L-lysine and Lysine-Containing Motifs in Proteins
Verbaro DJ, Mathieu D, Toal SE, Schwalbe H, Schweitzer-Stenner R |
| 8095 - 8104 |
Role of Hydrophobic Hydration in Protein Stability: A 3D Water-Explicit Protein Model Exhibiting Cold and Heat Denaturation
Matysiak S, Debenedetti PG, Rossky PJ |
| 8105 - 8112 |
Salt Effect on the Ultrafast Proton Transfer in Niosome
Mondal T, Ghosh S, Das AK, Mandal AK, Bhattacharyya K |
| 8113 - 8120 |
RNA-Magnesium-Protein Interactions in Large Ribosomal Subunit
Petrov AS, Bernier CR, Hsiao CL, Okafor CD, Tannenbaum E, Stern J, Gaucher E, Schneider D, Hud NV, Harvey SC, Williams LD |
| 8121 - 8130 |
Molecular Insights into the D1R Agonist and D2R/D3R Antagonist Effects of the Natural Product (-)-Stepholidine: Molecular Modeling and Dynamics Simulations
Li B, Li W, Du P, Yu KQ, Fu W |
| 8131 - 8138 |
Simulations Reveal Conformational Changes of Methylhydroxyl Groups during Dissolution of Cellulose I-beta in Ionic Liquid 1-Ethyl-3-methylimidazolium Acetate
Liu HB, Cheng G, Kent M, Stavila V, Simmons BA, Sale KL, Singh S |
| 8139 - 8144 |
Low-Temperature Dynamical and Structural Properties of Saturated and Monounsaturated Phospholipid Bilayers Revealed by Raman and Spin-Label EPR Spectroscopy
Surovtsev NV, Ivanisenko NV, Kirillov KY, Dzuba SA |
| 8145 - 8153 |
Accurate Description of Aqueous Carbonate Ions: An Effective Polarization Model Verified by Neutron Scattering
Mason PE, Wernersson E, Jungwirth P |
| 8154 - 8168 |
Free Energetics of Carbon Nanotube Association in Pure and Aqueous Ionic Solutions
Ou SC, Patel S, Bauer BA |
| 8169 - 8181 |
The Role of Molecular Conformation and Polarizable Embedding for One-and Two-Photon Absorption of Disperse Orange 3 in Solution
Silva DL, Murugan NA, Kongsted J, Rinkevicius Z, Canuto S, Agren H |
| 8182 - 8190 |
Structural Photodynamic Behavior of Topotecan, a Potent Anticancer Drug, in Aqueous Solutions at Different pHs
di Nunzio MR, Wang YL, Douhal A |
| 8191 - 8200 |
Perturbed-Chain SAFT as a Versatile Tool for Thermodynamic Modeling of Binary Mixtures Containing Isoquinolinium Ionic Liquids
Domnska U, Zawadzki M, Paduszynski K, Krolikowski M |
| 8201 - 8209 |
Proton Hopping and Long-Range Transport in the Protic Ionic Liquid [Im][TFSI], Probed by Pulsed-Field Gradient NMR and Quasi-Elastic Neutron Scattering
Hoarfrost ML, Tyagi M, Segalman RA, Reimer JA |
| 8210 - 8221 |
Ionic Liquid-in-Oil Microemulsions Composed of Double Chain Surface Active Ionic Liquid as a Surfactant: Temperature Dependent Solvent and Rotational Relaxation Dynamics of Coumarin-153 in [Py][TF2N]/[C(4)mim][AOT]/Benzene Microemulsions
Rao VG, Mandal S, Ghosh S, Banerjee C, Sarkar N |
| 8222 - 8232 |
Photoluminescence and trans -> cis Photoisomerization of Aminostyrene-Conjugated Phenylpyridine C boolean AND N Ligands and Their Complexes with Platinum(II): The Styryl Position and the Amino Substituent Effects
Lin CJ, Liu YH, Peng SM, Yang JS |
| 8233 - 8240 |
Magnetic Field Controlled Composite Paramagnetic-Diamagnetic Colloidal Phases
Ray A, Fischer TM |
| 8241 - 8250 |
Composition Dependence of the Micellar Architecture Made from Poly(ethylene glycol)-block-Poly(partially benzyl-esterified aspartic acid)
Sanada Y, Akiba I, Hashida S, Sakurai K, Shiraishi K, Yokoyama M, Yagi N, Shinohara Y, Amemiya Y |
| 8251 - 8258 |
Ionic Liquid Mixtures-Variations in Physical Properties and Their Origins in Molecular Structure
Annat G, Forsyth M, MacFarlane DR |
| 8259 - 8268 |
Complex Kinetic Pathway of Furfuryl Alcohol Polymerization Catalyzed by Green Montmorillonite Clays
Zavaglia R, Guigo N, Sbirrazzuoli N, Mija A, Vincent L |
| 8269 - 8281 |
Mean-Field Modeling of the Encapsulation of Weakly Acidic Molecules in Polyelectrolyte Dendrimers
Lewis T, Ganesan V |
| 8282 - 8289 |
Bilayer Membrane Permeability of Ionic Liquid-Filled Block Copolymer Vesicles in Aqueous Solution
Bai ZF, Zhao B, Lodge TP |
| 8290 - 8298 |
Ionic Transport in Polymer Electrolytes Based on PEO and the PMImI Ionic Liquid: Effects of Salt Concentration and Iodine Addition
Eschen T, Kosters J, Schonhoff M, Stolwijk NA |
| 8299 - 8311 |
Ab Initio Calculation of the Crystalline Structure and IR Spectrum of Polymers: Nylon 6 Polymorphs
Quarti C, Milani A, Civalleri B, Orlando R, Castiglioni C |
| 8312 - 8320 |
Impact of Ionic Liquid-Modified Multiwalled Carbon Nanotubes on the Crystallization Behavior of Poly(vinylidene fluoride)
Xing CY, Zhao LP, You JC, Dong WY, Cao XJ, Li YJ |
| 8321 - 8330 |
Interactions between Polyacrylonitrile and Solvents: Density Functional Theory Study and Two-Dimensional Infrared Correlation Analysis
Wu QY, Chen XN, Wan LS, Xu ZK |
| 8331 - 8332 |
Comment on "Computational Model for Predicting Experimental RNA and DNA Nearest-Neighbor Free Energy Rankings"
Sponer J, Morgado CA, Svozil D |
| 8333 - 8334 |
Reply to "Comment on'Computational Model for Predicting Experimental RNA and DNA Nearest-Neighbor Free Energy Rankings'"
Johnson CA, Bloomingdale RJ, Ponnusamy VE, Tillinghast CA, Znosko BM, Lewis M |
