Results 121 to 130 of about 3,042,023 (186)

Evaluating Force Matching as a Parametrization Strategy for the CHARMM36m Force Field Using Phosphorylation. [PDF]

J Phys Chem B
Korn V, Rindfleisch T, Posch S, Underhaug J, Horner A, Miettinen M, Pluhackova K.   +6 more
europepmc   +1 more source

Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-Based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-Tuning Particle Swarm Optimization

ACS Omega, 2020
Charly Empereur-Mot, Luca Pesce, Giovanni Doni, Davide Bochicchio, Riccardo Capelli, Claudio Perego, Giovanni M. Pavan   +6 more
doaj   +1 more source

From Molecular Interactions to Nanocarrier Design: Coarse-Grained Modeling of PEG Self-Assembly and Hindsiilactone Encapsulation. [PDF]

J Phys Chem B
Ho TH, Tong HD, Wilhelmsen Ø, Trinh TT.
europepmc   +1 more source

Multicomponent Double-Hybrid Density Functional Theory. [PDF]

J Chem Theory Comput
Hasecke L, Mata RA.
europepmc   +1 more source

A Simplified Treatment of Solvent-Solute Dispersion^†. [PDF]

ACS Omega
Fang DC, Liu DY.
europepmc   +1 more source

Toward a mechanistic understanding of LGBTQ-affirmative cognitive-behavioral therapy: Testing treatment mediators in a randomized controlled trial with young gay and bisexual men. [PDF]

Behav Res Ther
Burger J, Wang K, Hollinsaid NL, Safren SA, Pachankis JE.   +4 more
europepmc   +1 more source

Structure-Based Modeling of Environment-Dependent Protonation States Across LNP Formulations with Atomistic CpHMD. [PDF]

Mol Pharm
Colston KJ, Monsalve SC, Schneebeli ST.
europepmc   +1 more source

CHIPS-TB: Evaluating Tight-Binding Models for Metals, Semiconductors, and Insulators. [PDF]

J Phys Chem C Nanomater Interfaces
Park IJ, Choudhary K.
europepmc   +1 more source

Analytical Nuclear Gradients for State-Averaged Configuration Interaction Singles Variants: Application to Conical Intersections. [PDF]

J Chem Theory Comput
Tsuchimochi T.
europepmc   +1 more source

MA(R/S)TINI 3: An Enhanced Coarse-Grained Force Field for Accurate Modeling of Cyclic Peptide Self-Assembly and Membrane Interactions. [PDF]

J Chem Theory Comput
Cabezón A, Garcia-Fandino R, Piñeiro Á.   +2 more
europepmc   +1 more source