Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory
In classical and quasiclassical trajectory chemical dynamics simulations, the atomistic
dynamics of collisions, chemical reactions, and energy transfer are studied by solving the …
dynamics of collisions, chemical reactions, and energy transfer are studied by solving the …
Overcoming mutation-based resistance to antiandrogens with rational drug design
MD Balbas, MJ Evans, DJ Hosfield, J Wongvipat… - elife, 2013 - elifesciences.org
The second-generation antiandrogen enzalutamide was recently approved for patients with
castration-resistant prostate cancer. Despite its success, the duration of response is often …
castration-resistant prostate cancer. Despite its success, the duration of response is often …
Elucidation of the Fe(iv)=O intermediate in the catalytic cycle of the halogenase SyrB2
Mononuclear non-haem iron (NHFe) enzymes catalyse a broad range of oxidative reactions,
including halogenation, hydroxylation, ring closure, desaturation and aromatic ring cleavage …
including halogenation, hydroxylation, ring closure, desaturation and aromatic ring cleavage …
Tertiary model of a plant cellulose synthase
A 3D atomistic model of a plant cellulose synthase (CESA) has remained elusive despite
over forty years of experimental effort. Here, we report a computationally predicted 3D …
over forty years of experimental effort. Here, we report a computationally predicted 3D …
A polarizable force field of dipalmitoylphosphatidylcholine based on the classical drude model for molecular dynamics simulations of lipids
A polarizable force field of saturated phosphatidylcholine-containing lipids based on the
classical Drude oscillator model is optimized and used in molecular dynamics simulations of …
classical Drude oscillator model is optimized and used in molecular dynamics simulations of …
Adsorption kinetics for CO2 on highly selective zeolites NaKA and nano-NaKA
Carbon dioxide removal from flue gas via swing adsorption processes requires adsorbents
with a high CO 2 selectivity and capacity. These properties are particularly valuable to …
with a high CO 2 selectivity and capacity. These properties are particularly valuable to …
Polycaprolactone and polycaprolactone/chitosan nanofibres functionalised with the pH-sensitive dye Nitrazine Yellow
L Van der Schueren, T De Meyer, I Steyaert… - Carbohydrate …, 2013 - Elsevier
Nanofibres functionalised with pH-sensitive dyes could greatly contribute to the
development of stimuli-responsive materials. However, the application of biocompatible …
development of stimuli-responsive materials. However, the application of biocompatible …
The role of weak interactions in the phase transition and distinct mechanical behavior of two structurally similar caffeine co-crystal polymorphs studied by …
Although weak interactions, such as C–H··· O and π-stacking, are generally considered to be
insignificant, it is their reorganization that holds the key for many a solid-state phenomenon …
insignificant, it is their reorganization that holds the key for many a solid-state phenomenon …
Optimized ionic liquids for toluene absorption
Conductor‐like‐screening model for real solvents (COSMO‐RS) method was used to
analyze the solute‐solvent interactions and to screen Henry's law constant of toluene over …
analyze the solute‐solvent interactions and to screen Henry's law constant of toluene over …
Review on cerium intermetallic compounds: a bird's eye outlook through DFT
SF Matar - Progress in Solid State Chemistry, 2013 - Elsevier
Cerium based intermetallic compounds exhibit a wealth of physical properties originating
from the electronic states of Ce, ie diamagnetic Ce 4+([Xe] 4f 0), paramagnetic Ce 3+([Xe] 4f …
from the electronic states of Ce, ie diamagnetic Ce 4+([Xe] 4f 0), paramagnetic Ce 3+([Xe] 4f …