Science::Computational Biology::Structural Modeling

DNA and RNA sequence types and functions

DNA, RNA, and amino acid sequence types and functions

Save and load common biology file formats

Ewald SPME force calculations

Molecular dynamics

A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems.

A high-performance, pure Rust library and CLI 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 Rust library for NERF-based sidechain coordinate placement for 29 amino acid types; build.rs bakes all bond geometry as f32 literals, custom libm-free sincosf/rsqrtf, #[repr(C)] stack-only output, zero heap, no-std.

A zero-cost Rust interface to the Dunbrack 2010 rotamer library with O(1) allocation-free lookups, bilinear interpolation, and compile-time embedded static tables for protein side-chain packing.