Coarse-grained modeling of crystal growth and polymorphism of a model pharmaceutical molecule

Alteration of texture and polymorph of phenytoin within thin films and its impact on dissolution

(2016) Christian Röthel et al.   CRYSTENGCOMM

Insight into the nucleation of urea crystals from the melt

(2015) Federico Giberti et al.   CHEMICAL ENGINEERING SCIENCE

The Molecular Mechanism of α-Resorcinol’s Asymmetric Crystal Growth from the Melt

(2015) Philipp Ectors et al.   CRYSTAL GROWTH & DESIGN

Surface-Induced Polymorphism as a Tool for Enhanced Dissolution: The Example of Phenytoin

(2015) Daniela Reischl et al.   CRYSTAL GROWTH & DESIGN

From oligomers towards a racemic crystal: molecular simulation ofdl-norleucine crystal nucleation from solution

(2015) Philipp Ectors et al.   CRYSTENGCOMM

Urea homogeneous nucleation mechanism is solvent dependent

(2015) Matteo Salvalaglio et al.   FARADAY DISCUSSIONS

Martini Coarse-Grained Force Field: Extension to DNA

(2015) Jaakko J. Uusitalo et al.   Journal of Chemical Theory and Computation

MARTINI Coarse-Grained Model for Crystalline Cellulose Microfibers

(2015) César A. López et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Direct calculation of ice homogeneous nucleation rate for a molecular model of water

(2015) Amir Haji-Akbari et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

The role of bond tangency and bond gap in hard sphere crystallization of chains

(2015) Nikos Ch. Karayiannis et al.   Soft Matter

Polymorphic phase transition mechanism of compressed coesite

(2015) Q.Y. Hu et al.   Nature Communications

Combined crystal structure prediction and high-pressure crystallization in rational pharmaceutical polymorph screening

(2015) M. A. Neumann et al.   Nature Communications

Urea homogeneous nucleation mechanism is solvent dependent

(2015) Matteo Salvalaglio et al.   FARADAY DISCUSSIONS

Nucleation Mechanisms of a Polymorphic Molecular Crystal: Solvent-Dependent Structural Evolution of Benzamide Aggregates

(2014) Philipp Ectors et al.   CRYSTAL GROWTH & DESIGN

One Polymorph and Various Morphologies of Phenytoin at a Silica Surface Due to Preparation Kinetics

(2014) Heike M. A. Ehmann et al.   CRYSTAL GROWTH & DESIGN

A Coarse-Grained Model of Unstructured Single-Stranded DNA Derived from Atomistic Simulation and Single-Molecule Experiment

(2014) Christopher Maffeo et al.   Journal of Chemical Theory and Computation

Morphologies of Phenytoin Crystals at Silica Model Surfaces: Vapor Annealing versus Drop Casting

(2014) Heike M. A. Ehmann et al.   Journal of Physical Chemistry C

Assessing the Efficiency of Polymeric Excipients by Atomistic Molecular Dynamics Simulations

(2014) Prateek K. Jha et al.   MOLECULAR PHARMACEUTICS

Molecular-dynamics simulations of urea nucleation from aqueous solution

(2014) Matteo Salvalaglio et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrodynamic interactions slow down crystallization of soft colloids

(2014) Dominic Roehm et al.   Soft Matter

Crystallizing hard-sphere glasses by doping with active particles

(2014) Ran Ni et al.   Soft Matter

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Molecular Level Insights on the Liquid–Solid Transition of Large Organics by Biased Monte Carlo Simulations

(2013) Angelo Gavezzotti   CRYSTAL GROWTH & DESIGN

Molecular dynamics of polymer crystallization revisited: Crystallization from the melt and the glass in longer polyethylene

(2013) Takashi Yamamoto   JOURNAL OF CHEMICAL PHYSICS

The effects of polydispersity and metastability on crystal growth kinetics

(2013) John J. Williamson et al.   Soft Matter

Mechanism of two-dimensional crystal formation from soft microgel particles

(2013) Guangmin Wei et al.   Soft Matter

Derivation of Coarse Grained Models for Multiscale Simulation of Liquid Crystalline Phase Transitions

(2012) Biswaroop Mukherjee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polymorphism in 4′-Hydroxyacetophenone: A Molecular Dynamics Simulation Study

(2012) Carlos E. S. Bernardes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Uncovering Molecular Details of Urea Crystal Growth in the Presence of Additives

(2012) Matteo Salvalaglio et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Coarse-Grained Model for Molecular Dynamics Simulations of Native Cellulose

(2011) Jakob Wohlert et al.   Journal of Chemical Theory and Computation

A Solvent-Free Coarse Grain Model for Crystalline and Amorphous Cellulose Fibrils

(2011) Goundla Srinivas et al.   Journal of Chemical Theory and Computation

Heterogeneous crystallization of hard-sphere colloids near a wall

(2011) Kirill Sandomirski et al.   Soft Matter

A coarse-grained model for amorphous and crystalline fatty acids

(2010) K. R. Hadley et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models

(2010) Pär Bjelkmar et al.   Journal of Chemical Theory and Computation

Tuning the structure of non-equilibrium soft materials by varying the thermodynamic driving force for crystal ordering

(2010) György Tegze et al.   Soft Matter

A Coarse-Grained Model for Polyethylene Oxide and Polyethylene Glycol: Conformation and Hydrodynamics

(2009) Hwankyu Lee et al.   JOURNAL OF PHYSICAL CHEMISTRY B

From form to function: Crystallization of active pharmaceutical ingredients

(2008) Narayan Variankaval et al.   AICHE JOURNAL

The Evolution of Crystal Shape During Dissolution: Predictions and Experiments

(2008) Ryan C. Snyder et al.   CRYSTAL GROWTH & DESIGN

The MARTINI Coarse-Grained Force Field: Extension to Proteins

(2008) Luca Monticelli et al.   Journal of Chemical Theory and Computation

Soft Patchy Nanoparticles from Solution-Phase Self-Assembly of Binary Diblock Copolymers

(2008) Goundla Srinivas et al.   NANO LETTERS

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS

The molecular face of lipid rafts in model membranes

(2008) H. J. Risselada et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA