Antimicrobial peptides (AMPs) are gaining attention as substitutes for antibiotics in order to combat the risk posed by multi-drug resistant pathogens. Several research groups are engaged in design of
Source files and results of MD simulations published in ACS Applied Materials & Interfaces. "Effect of the Topology on Wetting and Drying of Hydrophobic Porous Materials". DOI: 10.1021/acsami.2c0603
Files with the initial aptamer structures (wt and three mutant forms) and their complexes with ATP after docking, used in the MD simulations, along with MD simulation trajectories and meta-eABF simula
Polyamines have important roles in the modulation of the cellular function and are ubiquitous in cells. The polyamines putrescine2+, spermidine3+, and spermine4+ represent the most abundant organic co
MD simulation trajectory files, for fully hydrated DPPG bilayer [288 DPPG, 11232 WAT and 288 NA ions]. The SLIPIDS force field was used with Gromacs 5.0.4. Conditions: T=314K. 200 ns trajectory, last
