Titolo: Estimation of the binding energy in random poly(butylene terephtalate-co-thiodiethylene terephtalate) copolyesters/clay nanocomposites via molecular simulations
Titolo: A perturbed-hard-sphere-chain equation of state for phase equilibria of mixtures containing a refrigerant and a lubricant oil
Titolo: GCMC Simulations in Zeolite MFI and Activated Carbon for Benzene Removal from Exhaust Gaseous Streams
Titolo: Computer simulation of hybrid organic-inorganic nanocomposites
Titolo: Genes within bottles. Synergism between simulation and experiment in designing nanovectors for DNA/RNA delivery
Abstract: Due to their relative easy synthesis and commercial availability, nanovectors based on dendrimers and dendrons are among the most utilized non-viral vectors for gene transfer. Concomitantly, recent advances in molecular simulations and computer architectures not only allow for accurate predictions of many structural, energetical, and eventual self-assembly features of these nanocarriers per se, but are able to yield fundamental information about the interactions of these nanovectors with their nucleic acid cargoes at a molecular level. In this work, we aim at reviewing some of our own efforts in the field of multiscale molecular modeling of these fascinating materials. This review is written by computational scientists for experimental scientists, with the specific purpose of illustrating the potentiality of these methodologies and the usefulness of multiscale molecular modeling as an innovative and complementary tool in their current research.
Titolo: Where are we in HIV research? A novel, computer-based strategy predicting resistance to HIV-1 NNRTIs
Titolo: Nano-scaled inorganic/biopolymer composites: Molecular modeling vistas
Titolo: PVC/LDPE incompatible blends for industrial applications: A computational multiscale approach
Titolo: Finding your way. The drude initiative for nanocarriers in delivery of small interfering RNA therapeutics
Titolo: Many-scale molecular modeling of PET/PEN blends
