Metadynamics is a popular enhanced sampling algorithm for computing the free energy
landscape of rare events by using molecular dynamics simulation. Ten years ago, Tiwary …

A workflow for the digital design of crystallization processes starting from the chemical
structure of the active pharmaceutical ingredient (API) is a multistep, multidisciplinary …

Nitrat litium merupakan senyawa ionik yang memiliki rumus senyawa LiNO3. Litium
berikatan ion dengan nitrat, yaitu ikatan ion poliatomik. Litium nitrat disusun atas atom-atom …

Inspired by thermodynamic integration, we propose a method for the calculation of time-
independent free energy profiles from history-dependent biased simulations via Mean Force …

The control of the crystal form is a central issue in the pharmaceutical industry. The
identification of putative polymorphs through Crystal Structure Prediction (CSP) methods is …

Surface defects can significantly affect the performances of energetic crystals, particularly
safety and mechanics, and deepening the insight of the surface defect formation mechanism …

Organic crystallization controls natural and pathological processes and technologies to
produce pharmaceuticals, fine chemicals, and electronic and optical devices. In contrast to …

Several experiments and computational reports suggest that conformational interconversion
kinetics can impede crystal growth. In this work, we model the separate conformer …

Despite the technological importance of crystallization from solutions almost nothing is
known about the relationship between the kinetic process of nucleation and the molecular …

Small molecules often exhibit multiple metastable conformers in solution while their crystal
structures incorporate only one of the conformers. Several studies have hypothesized that …