| 9435 - 9442 |
Reduced Free Energy Perturbation/Hamiltonian Replica Exchange Molecular Dynamics Method with Unbiased Alchemical Thermodynamic Axis
Jiang W, Thirman J, Jo S, Roux B |
| 9443 - 9451 |
Site-Specific Incorporation of a Cu2+ Spin Label into Proteins for Measuring Distances by Pulsed Dipolar Electron Spin Resonance Spectroscopy
Merz GE, Borbat PP, Muok AR, Srivastava M, Bunck DN, Freed JH, Crane BR |
| 9452 - 9459 |
Hydrolysis and Transglycosylation Transition States of Glycoside Hydrolase Family 3 beta-Glucosidases Differ in Charge and Puckering Conformation
Geronimo I, Payne CM, Sandgren M |
| 9460 - 9470 |
Mechanism of Proton-Coupled Electron Transfer in the S-0-to-S-1 Transition of Photosynthetic Water Oxidation As Revealed by Time-Resolved Infrared Spectroscopy
Shimizu T, Sugiura M, Noguchi T |
| 9471 - 9481 |
Kinetics of Membrane Protein-Detergent Interactions Depend on Protein Electrostatics
Wolfe AJ, Gugel JF, Chen M, Movileanu L |
| 9482 - 9489 |
Preferential Intercalation of Human Amyloid-beta Peptide into Interbilayer Region of Lipid-Raft Membrane in Macromolecular Crowding Environment
Hirai M, Ajito S, Sato S, Ohta N, Igarashi N, Shimizu N |
| 9490 - 9498 |
Interactions between the Molecular Components of the Cowpea Chlorotic Mottle Virus Investigated by Molecular Dynamics Simulations
Chen JZ, Lansac Y, Tresset G |
| 9499 - 9506 |
Folding Dynamics of Parallel and Antiparallel G-Triplexes under the Influence of Proximal DNA
Lu XM, Li H, You J, Li W, Wang PY, Li M, Dou SX, Xi XG |
| 9507 - 9515 |
Dynamics of the Proline-Rich C-Terminus of Huntingtin Exon-1 Fibrils
Caulkins BG, Cervantes SA, Isas JM, Siemer AB |
| 9516 - 9526 |
Comparative Role of Chain Scission and Solvation in the Biodegradation of Polylactic Acid (PLA)
Alex A, Ilango NK, Ghosh P |
| 9527 - 9537 |
Understanding the Structure of the Hydrogen Bond Network and Its Influence on Vibrational Spectra in a Prototypical Aprotic Ionic Liquid
Brela MZ, Kubisiak P, Eilmes A |
| 9538 - 9548 |
Dynamics and Microstructures of Nicotine/Water Binary Mixtures near the Lower Critical Solution Temperature
Bailey HE, Wang YL, Lynch SR, Fayer MD |
| 9549 - 9554 |
A Computational Comparison of Soft Landing of alpha-Helical vs Globular Peptides
Frederickson D, McDonough M, Barnes GL |
| 9555 - 9566 |
Sweet Confinement: Glucose and Carbohydrate Osmolytes in Reverse Micelles
Wiebenga-Sanford BP, Washington JB, Cosgrove B, Palomares EF, Vasquez DA, Rithner CD, Levinger NE |
| 9567 - 9583 |
Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulation, Neutron Diffraction, and Nuclear Magnetic Resonance Studies
Charpentier T, Okhotnikov K, Noyikov AN, Hennet L, Fischer HE, Neuville DR, Florian P |
| 9584 - 9591 |
Highly Efficient Tuning of Ferromagnetic Spin Interactions in High-Spin Arylamine Structures by Incorporation of Spin Bearing Carbazole Units
Skorka L, Maurel V, Gosk JB, Puzniak R, Mouesca JM, Kulszewicz-Bajer I |
| 9592 - 9604 |
Regression Analysis for Nucleation-Elongation Model of Supramolecular Assembly: How To Determine Nucleus Size
Kawai S, Kuni M, Sugiyasu K |
| 9605 - 9615 |
Self-Assembled Micellar Structures of Lipopeptides with Variable Number of Attached Lipid Chains Revealed by Atomistic Molecular Dynamics Simulations
Zhao L, Tu YS, Fang HP, Hamley IW, Wang ZW |
| 9616 - 9624 |
Enabling Computational Design of ZIFs Using ReaxFF
Yang YJ, Shin YK, Li SC, Bennett TD, van Duin ACT, Mauro JC |
