Solvent Engineering for Controlled Crystallization and Growth of All-Inorganic Pb-Free Rudorffite Absorbers of Perovskite Solar Cells.

Solution-processed Ag-Bi-I rudorffites with direct band gaps of <2 eV show promise for highly efficient and cost-effective Pb-free solar cells. However, relatively fast crystallization rates of Bi-based films and limited solubility of BiI in many solvents result in poor film morphologies, inhibiting their device performance. Here, we conduct a solvent-engineering method to adjust the dynamics of nucleation and growth during film formation.

General Protocol for Constructing Molecular Models of Nanodiscs.

Nanodisc technology is increasingly being applied for structural and biophysical studies of membrane proteins. In this work, we present a general protocol for constructing molecular models of nanodiscs for molecular dynamics simulations. The protocol is written in python and based on geometric equations, making it fast and easy to modify, enabling automation and customization of nanodiscs .

Martini 3: a general purpose force field for coarse-grained molecular dynamics.

The coarse-grained Martini force field is widely used in biomolecular simulations. Here we present the refined model, Martini 3 ( http://cgmartini.nl ), with an improved interaction balance, new bead types and expanded ability to include specific interactions representing, for example, hydrogen bonding and electronic polarizability.

A Coarse-Grained Methodology Identifies Intrinsic Mechanisms That Dissociate Interacting Protein Pairs.

We address the problem of triggering dissociation events between proteins that have formed a complex. We have collected a set of 25 non-redundant, functionally diverse protein complexes having high-resolution three-dimensional structures in both the unbound and bound forms. We unify elastic network models with perturbation response scanning (PRS) methodology as an efficient approach for predicting residues that have the propensity to trigger dissociation of an interacting protein pair, using the three-dimensional structures of the bound and unbound proteins as input.

Titratable Martini model for constant pH simulations.

In this work, we deliver a proof of concept for a fast method that introduces pH effects into classical coarse-grained (CG) molecular dynamics simulations. Our approach is based upon the latest version of the popular Martini CG model to which explicit proton mimicking particles are added. We verify our approach against experimental data involving several different molecules and different environmental conditions.