Add to ORKGThe electronic Ligand Builder and Optimisation Workbench (eLBOW) is a program module of the PHENIX suite of computational crystallographic software. It's designed to be a flexible procedure using simple and fast quantum chemical techniques to provide chemically accurate information for novel and known ligands alike. A variety of input formats and options allow for the attainment of a number of diverse goals including geometry optimisation and generation of restraints
ALFA is a fast computational tool for the conformational analysis of small molecules that uses a cus...
The continuous improvement of computer architectures allows for the simulation of molecular systems ...
Systematic application of automated design methods in transition metal and organometallic chemistry ...
The electronic Ligand Builder and Optimisation Workbench (eLBOW) is a program module of the PHENIX s...
Modern crystal refinement programs rely on geometry restraints to overcome the challenge of a low da...
High-throughput drug-discovery and mechanistic studies often require the determination of multiple r...
PHENIX (Python-based Hierarchical Environment for Integrated Xtallography) is an object-orientated p...
In macromolecular crystallographic structure refinement, ligands present challenges for the generati...
Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge o...
A topology file provides the physical parameters necessary for Molecular Dynamic (MD) simulations. A...
Coordination or local environments have been used to describe, analyze and understand crystal struct...
The process of iterative structure-based drug design involves the X-ray crystal structure determinat...
Coordination or local environments have been used to describe, analyze and understand crystal struct...
Many drugs cannot be made without homogeneous catalysis. To increase the yield of drug synthesis, th...
A novel program for the superposition of flexible molecules, SLATE, is presented. It uses simulated ...
ALFA is a fast computational tool for the conformational analysis of small molecules that uses a cus...
The continuous improvement of computer architectures allows for the simulation of molecular systems ...
Systematic application of automated design methods in transition metal and organometallic chemistry ...
The electronic Ligand Builder and Optimisation Workbench (eLBOW) is a program module of the PHENIX s...
Modern crystal refinement programs rely on geometry restraints to overcome the challenge of a low da...
High-throughput drug-discovery and mechanistic studies often require the determination of multiple r...
PHENIX (Python-based Hierarchical Environment for Integrated Xtallography) is an object-orientated p...
In macromolecular crystallographic structure refinement, ligands present challenges for the generati...
Modern crystal structure refinement programs rely on geometry restraints to overcome the challenge o...
A topology file provides the physical parameters necessary for Molecular Dynamic (MD) simulations. A...
Coordination or local environments have been used to describe, analyze and understand crystal struct...
The process of iterative structure-based drug design involves the X-ray crystal structure determinat...
Coordination or local environments have been used to describe, analyze and understand crystal struct...
Many drugs cannot be made without homogeneous catalysis. To increase the yield of drug synthesis, th...
A novel program for the superposition of flexible molecules, SLATE, is presented. It uses simulated ...
ALFA is a fast computational tool for the conformational analysis of small molecules that uses a cus...
The continuous improvement of computer architectures allows for the simulation of molecular systems ...
Systematic application of automated design methods in transition metal and organometallic chemistry ...