Material and Process Simulation Center (MSC) | Caltech
About
The Material and Process Simulation Center (MSC) at Caltech focuses on developing advanced computational methods to predict materials properties, catalysis, and biochemical systems, enabling innovation across industries like nanotechnology, pharmaceuticals, and energy.
DarwinDock is software for automated small molecule docking to predict protein-ligand binding modes. It employs an efficient sampling and hierarchical scoring workflow, primarily designed for virtual ligand screening (VLS).
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.
A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.
A high-performance, no-std Rust library providing the pure mathematical primitives for the DREIDING force field. It implements stateless, scalar energy and derivative kernels for all bond, angle, torsion, and non-bonded interactions.
A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.
SCREAM++ is an enhanced software package for automated protein side-chain placement. It predicts accurate side-chain conformations using rotamer libraries and a flat-bottom potential strategy, now re-engineered for improved modularity and modern Rust practices, replacing the previous C++ implementation. (Archived)
A portable Docker environment for running the original, legacy SCREAM (Side-Chain Rotamer Excitation Analysis Method) software on modern Linux systems. (Archived)
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–…
A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce si…
A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.
A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.
A high-performance, no-std Rust library providing the pure mathematical primitives for the DREIDING force field. It implements stateless, scalar energy and derivative kernels for all bond, angle, t…
A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.
A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.
A high-performance, no-std Rust library providing the pure mathematical primitives for the DREIDING force field. It implements stateless, scalar energy and derivative kernels for all bond, angle, torsion, and non-bonded interactions.
SCREAM++ is an enhanced software package for automated protein side-chain placement. It predicts accurate side-chain conformations using rotamer libraries and a flat-bottom potential strategy, now re-engineered for improved modularity and modern Rust practices, replacing the previous C++ implementation.
A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.
A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.
There was an error while loading. Please reload this page.
Most used topics
Loading…
Uh oh!
There was an error while loading. Please reload this page.
You are visitor 01402503 — GeezerVison does not store the pages you look up. Best viewed with Netscape Navigator 4.7 or Internet Explorer 6 at 800×600. No cookies required.