Simon McIntosh‐Smith

Principles for designing proteins with cavities formed by curved β sheets

Hallucinating symmetric protein assemblies

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

De novo design of obligate ABC-type heterotrimeric proteins

De novo design of immunoglobulin-like domains

Parallelization of Molecular Docking: A Review

Higher detection rates of amino acid substitutions in HBV reverse transcriptase/surface protein overlapping sequence is correlated with lower serum HBV DNA and HBsAg levels in HBeAg-positive chronic hepatitis B patients with subgenotype B2

Construction and in vivo assembly of a catalytically proficient and hyperthermostable de novo enzyme

Role of backbone strain in de novo design of complex α/β protein structures

The coming of age of de novo protein design

The Matter Simulation (R)evolution

Design of multi-scale protein complexes by hierarchical building block fusion

De novo design of buttressed loops for sculpting protein functions

Precise Access to the Molecular-Frame Complex Recombination Dipole through High-Harmonic Spectroscopy

Structural Plasticity of Helical Nanotubes Based on Coiled-Coil Assemblies

Effects of amino acid substitutions in hepatitis B virus surface protein on virion secretion, antigenicity, HBsAg and viral DNA

Determining the Numerical Stability of Quantum Chemistry Algorithms

Parallel Computation of Aerial Target Reflection of Background Infrared Radiation: Performance Comparison of OpenMP, OpenACC, and CUDA Implementations

GPU Linear Algebra Libraries and GPGPU Programming for Accelerating MOPAC Semiempirical Quantum Chemistry Calculations

Reweighted Infrared Patch-Tensor Model With Both Nonlocal and Local Priors for Single-Frame Small Target Detection

Computational design of water-soluble α-helical barrels

Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born

Molpro: a general‐purpose quantum chemistry program package

De novo design of protein homo-oligomers with modular hydrogen-bond network–mediated specificity

Molecular Docking: Shifting Paradigms in Drug Discovery

Modular repeat protein sculpting using rigid helical junctions

Embedded System Design

De novo design of small beta barrel proteins

CCBuilder: an interactive web-based tool for building, designing and assessing coiled-coil protein assemblies

A Survey of Methods for Analyzing and Improving GPU Energy Efficiency

Designing materials for electrochemical carbon dioxide recycling

ChatGPT Chemistry Assistant for Text Mining and the Prediction of MOF Synthesis

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Top-down design of protein architectures with reinforcement learning

Design of Heme Enzymes with a Tunable Substrate Binding Pocket Adjacent to an Open Metal Coordination Site

Reconfigurable asymmetric protein assemblies through implicit negative design

Introduction of a polar core into the de novo designed protein Top7

Computational Assay of H7N9 Influenza Neuraminidase Reveals R292K Mutation Reduces Drug Binding Affinity

A massively multicore parallelization of the Kohn‐Sham energy gradients

Elfin: An algorithm for the computational design of custom three-dimensional structures from modular repeat protein building blocks

High performance in silico virtual drug screening on many-core processors

Massively Multicore Parallelization of Kohn−Sham Theory

Accelerating Hydrocodes with OpenACC, OpenCL and CUDA

Benchmarking Energy Efficiency, Power Costs and Carbon Emissions on Heterogeneous Systems

A GPU-accelerated immersive audio-visual framework for interaction with molecular dynamics using consumer depth sensors