Structural and magnetic properties of Sr2FeMoO6 film prepared by electrophoresis technique

A Comparative Insight into Amprenavir Resistance of Mutations V32I, G48V, I50V, I54V, and I84V in HIV-1 Protease Based on Thermodynamic Integration and MM-PBSA Methods

“…Molecular dynamics (MD) simulations and free energy calculations are efficient tools to investigate many thermodynamic properties of proteins and protein–inhibitor interactions. − In this work, the mutations V32I, G48V, I50V, I54V, and I84V of PR were chosen to probe their drug resistance mechanisms toward APV at the atomic level. To achieve this aim, MD simulations and the molecular mechanics Poisson–Boltzmann surface area (MM-PBSA) − and thermodynamic integration (TI) methods − were combined to perform a systematic comparative study.…”

Enhanced low-field magnetoresistance in organic/inorganic glycerin/Sr2FeMoO6 composites

“…It is well known that GB strength has close relation with the grain size, the number/thickness/connectivity of GBs, and the defects and spin polarization at GB regions. Actually, great progress in improving LFMR of SFMO by modifying the GB strength has been achieved, the general methods include reducing grain size [9,14], slightly oxidizing GB [13,15,16], introducing the second phases into GBs, etc. [17][18][19].…”

Probing Origin of Binding Difference of inhibitors to MDM2 and MDMX by Polarizable Molecular Dynamics Simulation and QM/MM-GBSA Calculation

“…Due to great success of molecular simulations and predictions of binding free energies in insight into the inhibitor-protein interactions, conformation changes and structure-affinity relationship of proteins 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 , these methods were also applied to study interaction mechanism of inhibitors with MDM2 and MDMX. For example, quantum mechanics method was adopted by Ding et al .…”