In this review the authors present an overview of different molecular modeling campaigns dealing with the study and characterization of cyclodextrins (CDs) inclusion complexes with applicability to diverse biomedical and ...

Photoinduced dynamics of electronic and vibrational unidirectional energy transfer between meta-linked building blocks in a phenylene ethynylene dendrimer is simulated using a multiconfigurational Ehrenfest in time-dependent ...

The molecular dynamics in the ambient-pressure solid phase of 1,1,2-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline ...

Molecular dynamics simulation is a very powerful tool to understand biomolecular processes. In this chapter, we go over different applications of this methodology to drug delivery systems (DDS) carried out in the group. ...

Dengue represents a substantial public health burden, particularly in low-resource countries. Non-structural protein 3 (NS3) is a multifunctional protein critical in the virus life cycle and has been identified as a promising ...

The structure and dynamics of thyroxine (T4), distal and proximal conformers of 3',3,5-triiodo-L-thyronine (T3d and T3p), and 3,5-diiodo-L- thyronine (T2) upon interaction with DMPC membranes were analyzed by means of ...

A robust, simple and fast procedure for the calculation of uncertainties in static relative permittivity (ε s ) computed via molecular dynamics (MD) is proposed. It arises as a direct application of well founded statistical ...

In order to understand the interaction between naratriptan and a fully hydrated bilayer of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphatidyl-choline (POPC), we carried out molecular dynamics simulations. The simulations were ...

To investigate the effects of the uncharged bupivacaine (BVC) on the properties of model membranes of 1-palmitoyl- 2-oleoyl-sn-glycero-3-phosphatidylcholine (POPC), we have performed a series of molecular dynamics simulations. ...

Principal component analysis is a technique widely used for studying the movements of proteins using data collected from molecular dynamics simulations. In spite of its extensive use, the technique has a serious drawback: ...