| 2729 - 2744 |
Binding of Cm(III) and Th(IV) with Human Transferrin at Serum pH: Combined QM and MD Investigations
Mishra L, Sawant PD, Sundararajan M, Bandyopadhyay T |
| 2745 - 2755 |
Local Ordering at Mobile Sites in Proteins: Combining Perspectives from NMR Relaxation and Molecular Dynamics
Tchaicheeyan O, Mendelman N, Zerbetto M, Meirovitch E |
| 2756 - 2769 |
Structure Relaxation Approximation (SRA) for Elucidation of Protein Structures from Ion Mobility Measurements
Bleiholder C, Liu FC |
| 2770 - 2779 |
Actin Filament Mechanics and Structure in Crowded Environments
Castaneda N, Lee M, Rivera-Jacquez HJ, Marracino RR, Merlino TR, Kang H |
| 2780 - 2791 |
Structure and Function of Tryptophan-Tyrosine Dyads in Biomimetic beta Hairpins
McCaslin TG, Pagba CV, Chi SH, Hwang HJ, Gumbart JC, Perry JW, Olivieri C, Porcelli F, Veglia G, Guo ZJ, McDaniel M, Barry BA |
| 2792 - 2800 |
Combinatorial Control through Allostery
Galstyan V, Funk L, Einav T, Phillips R |
| 2801 - 2811 |
Machine Learning Prediction of DNA Charge Transport
Korol R, Segal D |
| 2812 - 2823 |
Dissecting the Energetics of Subunit Rotation in the Ribosome
Levi M, Whitford PC |
| 2824 - 2832 |
Movement of Arginine through OprD: The Energetics of Permeation and the Role of Lipopolysaccharide in Directing Arginine to the Protein
Samsudin F, Khalid S |
| 2833 - 2843 |
Mechanism of Oxygenase-Pathway Reactions Catalyzed by Rubisco from Large-Scale Kohn-Sham Density Functional Calculations
Kannappan B, Cummins PL, Gready JE |
| 2844 - 2852 |
Phosphorylation Mechanism of N-Acetyl-L-glutamate Kinase, a QM/MM Study
McClory J, Hu GX, Zou JW, Timson DJ, Huang ML |
| 2853 - 2863 |
Monitoring the Structure-Dependent Reaction Pathways of Guanine Radical Cations in Triplex DNA: Deprotonation Versus Hydration
Wang YH, Zhao HM, Zhou Q, Dai XJ, Liu KH, Song D, Su HM |
| 2864 - 2873 |
Effect of Ionization State on Voltage-Sensor Structure in Resting State of the Hv1 Channel
Boonamnaj P, Sompornpisut P |
| 2874 - 2881 |
Underlying Role of Brushite in Pathological Mineralization of Hydroxyapatite
Zhang J, Wang LJ, Putnis CV |
| 2882 - 2888 |
Role of Conformational Entropy in Molecular Recognition by TAZ1 of CBP
Nyqvist I, Andersson E, Dogan J |
| 2889 - 2903 |
Quantum Mechanics/Molecular Mechanics (QM/MM) Calculations Support a Concerted Reaction Mechanism for the Zika Virus NS2B/NS3 Serine Protease with Its Substrate
Nutho B, Mulholland AJ, Rungrotmongkol T |
| 2904 - 2914 |
Electronic Relaxation Dynamics of UV-Photoexcited 2-Aminopurine-Thymine Base Pairs in Watson-Crick and Hoogsteen Conformations
Bohnke H, Rottger K, Ingle RA, Marroux HJB, Bohnsack M, Schwalb NK, Orr-Ewing AJ, Temps F |
| 2915 - 2924 |
Pressure and Temperature Tuning of Gas-Expanded Liquid Structure and Dynamics
Palafox-Hernandez JP, Mendis CH, Thompson WH, Laird BB |
| 2925 - 2929 |
Molecular Power Spring: Circular Dichroism Inversion of Polythiophene Aggregates from the Right-Handed Helix to Left-Handed Helix
Hattori S, Vandendriessche S, Hirano T, Sato F, Koeckelberghs G, Verbiest T, Ishii K |
| 2930 - 2947 |
On the Solute-Induced Structure-Making/Breaking Effect: Rigorous Links among Microscopic Behavior, Solvation Properties, and Solution Non-Ideality
Chialvo AA |
| 2948 - 2955 |
Quantitative Evaluation of Long-Range and Cooperative Ion Effect on Water in Polyamide Network
Park KC, Tsukahara T |
| 2956 - 2970 |
Computational Study of the Reaction of 1-Methyl-4-amino-1,2,4-triazolium Dicyanamide with NO2: From Reaction Dynamics to Potential Surfaces, Kinetics and Spectroscopy
Liu JB, Zhou WJ, Chambreau SD, Vaghjiani GL |
| 2971 - 2977 |
Water Dynamics in the Hydration Shell of Amphiphilic Macromolecules
Zhang JQ, Liu LY, Chen Y, Wang B, Ouyang CM, Tian Z, Gu JQ, Zhang XQ, He MX, Han JG, Zhang WL |
| 2978 - 2993 |
Enhancing the Dynamics of Water Confined between Graphene Oxide Surfaces with Janus Interfaces: A Molecular Dynamics Study
Rajasekaran M, Ayappa KG |
| 2994 - 3001 |
Unraveling the Polymer Chain-Adsorbed Constrained Interfacial Region on an Atomistically Thin Carbon Sheet
Kumar S, Sriramoju KK, Aswal VK, Padmanabhan V, Harikrishnan G |
| 3002 - 3009 |
Sedimentation Velocity and Potential in Dilute Suspensions of Charge-Regulating Porous Spheres
Lin CY, Keh HJ |
| 3010 - 3023 |
Source of JG-Relaxation in the Entropy of Glass
Johari GP |
| 3024 - 3032 |
Structural Origins of RF3/NaRF4 Nanocrystal Precipitation from Phase-Separated SiO2-Al2O3-RF3-NaF Glasses: A Molecular Dynamics Simulation Study
Zhao JJ, Xu XX, Li PC, Li XY, Chen DQ, Qiao XS, Du JC, Qian GD, Fan XP |
