MMFA-DTA: Multimodal Feature Attention Fusion Network for Drug-Target Affinity Prediction for Drug Repurposing Against SARS-CoV-2

2024-9-13

Benchmark Study of Core-Ionization Energies with the Generalized Active Space-Driven Similarity Renormalization Group

2024-9-13

Tuning Two-Photon Absorption in Rhodopsin Chromophore via Backbone Modification: The Story Told by CC2 and TD-DFT

2024-9-13

Physics-Informed Active Learning for Accelerating Quantum Chemical Simulations

2024-9-12

Spectral Map for Slow Collective Variables, Markovian Dynamics, and Transition State Ensembles

2024-9-12

Singlet–Triplet Inversion in Triangular Boron Carbon Nitrides

2024-9-12

Stability and Dynamics of Zeolite-Confined Gold Nanoclusters

2024-9-12

Synergistic Integration of Physical Embedding and Machine Learning Enabling Precise and Reliable Force Field

2024-9-12

Effect of Protein-Polarized Ligand Charges on Relative Protein Ligand Binding Affinities

2024-9-11

Toward Reliable Conformational Energies of Amino Acids and Dipeptides─The DipCONFS Benchmark and DipCONL Datasets

2024-9-11

Internal Conversion Cascade in a Carbon Nanobelt: A Multiconfigurational Quantum Dynamical Study

2024-9-11

Nonadiabatic Hydrogen Tunneling Dynamics for Multiple Proton Transfer Processes with Generalized Nuclear-Electronic Orbital Multistate Density Functional Theory

2024-9-11

Numerical Investigation of the Quantum Inverse Algorithm on Small Molecules

2024-9-11

Production of Distinct Fibrillar, Oligomeric, and Other Aggregation States from Network Models of Multibody Interaction

2024-9-11

Is Quantum Above-Barrier Reflection Important for Molecular Barrier Crossing Rates?

2024-9-11

Direct Unconstrained Optimization of Molecular Orbital Coefficients in Density Functional Theory

2024-9-11

Coarse-Graining Conformational Dynamics with Multidimensional Generalized Langevin Equation: How, When, and Why

2024-9-11

Driven Self-Assembly of Patchy Particles Overcoming Equilibrium Limitations

2024-9-10

Issue Editorial Masthead

2024-9-10

Automated Adaptive Absolute Binding Free Energy Calculations

2024-9-10

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance

2024-9-10

State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements

2024-9-10

The Localized Active Space Method with Unitary Selective Coupled Cluster

2024-9-10

Range Separation of the Interaction Potential in Intermolecular and Intramolecular Symmetry-Adapted Perturbation Theory

2024-9-10

Theory of Magnetic Properties in Quantum Electrodynamics Environments: Application to Molecular Aromaticity

2024-9-10

Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces

2024-9-10

Issue Publication Information

2024-9-10

Partial to Total Generation of 3D Transition-Metal Complexes

2024-9-9

Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials

2024-9-6

Modified Activation-Relaxation Technique (ARTn) Method Tuned for Efficient Identification of Transition States in Surface Reactions

2024-9-6

OLIVES: A Go̅-like Model for Stabilizing Protein Structure via Hydrogen Bonding Native Contacts in the Martini 3 Coarse-Grained Force Field

2024-9-5

Reaction Networks Resemble Low-Dimensional Regular Lattices

2024-9-5

Convergence-Adaptive Roundtrip Method Enables Rapid and Accurate FEP Calculations

2024-9-5

Melting Point and Crystal Growth Kinetics of Metals and Metal Oxides Using Reactive Force Fields: The Case of Aluminum and Alumina

2024-9-5

Quantum Dynamics from Classical Trajectories

2024-9-5

Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/<i>GW</i>, and Wave Function Methods

2024-9-5

Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths

2024-9-4

Kernel-Based Minimal Distributed Charges: A Conformationally Dependent ESP-Model for Molecular Simulations

2024-9-4

Ab Initio Multiple Spawning Nonadiabatic Dynamics with Different CASPT2 Flavors: A Fully Open-Source PySpawn/OpenMolcas Interface

2024-9-4

Beyond Catalysts: Exploring Discharge Product Growth and Intrinsic Overpotential in Lithium–Oxygen Batteries

2024-9-3

Simulating Bacterial Membrane Models at the Atomistic Level: A Force Field Comparison

2024-9-3

Polarizable Continuum Models and Green’s Function <i>GW</i> Formalism: On the Dynamics of the Solvent Electrons

2024-9-3

A Phase-Space Electronic Hamiltonian For Vibrational Circular Dichroism

2024-9-3

Accelerating Relativistic Exact-Two-Component Density Functional Theory Calculations with Graphical Processing Units

2024-9-3

Exact Theory Applied to the Lithium Atom

2024-9-3

Plain Capping for Improved Accuracy of Approximate One- and Two-Electron Densities at Two-Particle Coalescence Points

2024-9-3

Optimal Molecular Design: Generative Active Learning Combining REINVENT with Precise Binding Free Energy Ranking Simulations

2024-9-3

Local Second Order Mo̷ller-Plesset Theory with a Single Threshold Using Orthogonal Virtual Orbitals: A Distributed Memory Implementation

2024-9-2

Coarse-Grained Molecular Dynamics with Normalizing Flows

2024-9-2

<i>Ab Initio</i> Simulation of Liquid Water without Artificial High Temperature

2024-9-1