Journal of Chemical Theory and Computation

Article	Citations
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	707
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space	636
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods	204
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens	168
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions	154
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search	135
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following	127
Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model	125
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems	117
TorchMD: A Deep Learning Framework for Molecular Simulations	111
Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics	108
Bottom-up Coarse-Graining: Principles and Perspectives	93
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments	92
Lipid21: Complex Lipid Membrane Simulations with AMBER	90
Efficient Exploration of Chemical Space with Docking and Deep Learning	83
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems	77
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions	76
A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy	74
Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field	74
PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations	72
Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries	69
Improving Martini 3 for Disordered and Multidomain Proteins	67
Revisiting the Performance of Time-Dependent Density Functional Theory for Electronic Excitations: Assessment of 43 Popular and Recently Developed Functionals from Rungs One to Four	64
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions	63
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers	62

Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral Membrane	61
Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet–Singlet and Singlet–Triplet Excitation Energies	61
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models	61
Consistent Force Field Captures Homologue-Resolved HP1 Phase Separation	59
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding	59
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks	58
CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations	58
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE	58
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals	57
Next-Generation Nonlocal van der Waals Density Functional	57
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	57
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations	57
Reference Energies for Intramolecular Charge-Transfer Excitations	57
CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations	57
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents	57
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials	56
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions	56
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics	55
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach	54
A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation	54
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo	53
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking	53
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry	52
LiPyphilic: A Python Toolkit for the Analysis of Lipid Membrane Simulations	52
Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative	52
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations	52
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry	51
Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach	50
A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods	50
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations	50
Small Matrix Path Integral for System-Bath Dynamics	49
Low-Order Scaling G0W0 by Pair Atomic Density Fitting	49
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry	48
NWPEsSe: An Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems	48
Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space	48
Differential Interactions between Human ACE2 and Spike RBD of SARS-CoV-2 Variants of Concern	48
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods	48
CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids	47
Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover	47
Variational Density Functional Calculations of Excited States via Direct Optimization	46
Quantum Embedding Theory for Strongly Correlated States in Materials	45
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution	45
CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?	45
Benchmarking Magnetizabilities with Recent Density Functionals	45
What Types of Chemical Problems Benefit from Density-Corrected DFT? A Probe Using an Extensive and Chemically Diverse Test Suite	45
Efficient Step-Merged Quantum Imaginary Time Evolution Algorithm for Quantum Chemistry	44
Automated, Accurate, and Scalable Relative Protein–Ligand Binding Free-Energy Calculations Using Lambda Dynamics	44
Additive CHARMM36 Force Field for Nonstandard Amino Acids	44
DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory	43
Many-Body Permutationally Invariant Polynomial Neural Network Potential Energy Surface for N4	43

Dynamic Profiling of Binding and Allosteric Propensities of the SARS-CoV-2 Spike Protein with Different Classes of Antibodies: Mutational and Perturbation-Based Scanning Reveals the Allosteric Duality	43
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts	43
Recent Advances for Improving the Accuracy, Transferability, and Efficiency of Reactive Force Fields	43
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion	42
Evaluating the Efficiency of the Martini Force Field to Study Protein Dimerization in Aqueous and Membrane Environments	41
Assessing the Accuracy of Local Hybrid Density Functional Approximations for Molecular Response Properties	41
Efficient Method for Modeling Polarons Using Electronic Structure Methods	40
Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties	40
Searching Configurations in Uncertainty Space: Active Learning of High-Dimensional Neural Network Reactive Potentials	40
Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory	40
Tinker-HP: Accelerating Molecular Dynamics Simulations of Large Complex Systems with Advanced Point Dipole Polarizable Force Fields Using GPUs and Multi-GPU Systems	40
Chasing Collective Variables Using Autoencoders and Biased Trajectories	39
Do Double-Hybrid Exchange–Correlation Functionals Provide Accurate Chemical Shifts? A Benchmark Assessment for Proton NMR	39
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications	39
TURBOMOLE: Today and Tomorrow	39
Fine-Tuning of the AMBER RNA Force Field with a New Term Adjusting Interactions of Terminal Nucleotides	39
An Information-Theory-Based Approach for Optimal Model Reduction of Biomolecules	39
Segmented Contracted Error-Consistent Basis Sets of Quadruple-ζ Valence Quality for One- and Two-Component Relativistic All-Electron Calculations	38
Predicting Density Functional Theory-Quality Nuclear Magnetic Resonance Chemical Shifts via Δ-Machine Learning	38
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT Methods	38
Assessing the Performances of CASPT2 and NEVPT2 for Vertical Excitation Energies	38
A Simple Range-Separated Double-Hybrid Density Functional Theory for Excited States	38
Low-Scaling GW with Benchmark Accuracy and Application to Phosphorene Nanosheets	37
Permutationally Invariant, Reproducing Kernel-Based Potential Energy Surfaces for Polyatomic Molecules: From Formaldehyde to Acetone	37
Scalable Constant pH Molecular Dynamics in GROMACS	37
IsRNA1: De Novo Prediction and Blind Screening of RNA 3D Structures	37
A Real-Time Time-Dependent Density Functional Tight-Binding Implementation for Semiclassical Excited State Electron–Nuclear Dynamics and Pump–Probe Spectroscopy Simulations	37
Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the SCAN Functional	37
XABOOM: An X-ray Absorption Benchmark of Organic Molecules Based on Carbon, Nitrogen, and Oxygen 1s → π* Transitions	37
Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models	37
Exfoliation Energy of Layered Materials by DFT-D: Beware of Dispersion!	37
Pragmatic Approach to Photodynamics: Mixed Landau–Zener Surface Hopping with Intersystem Crossing	37
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces	37
Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems	36
Unitary Transformation of the Electronic Hamiltonian with an Exact Quadratic Truncation of the Baker-Campbell-Hausdorff Expansion	36
Temperature and Phase Transferable Bottom-up Coarse-Grained Models	36
Accelerated CDOCKER with GPUs, Parallel Simulated Annealing, and Fast Fourier Transforms	36
Density-Corrected DFT Explained: Questions and Answers	35
Improved Alchemical Free Energy Calculations with Optimized Smoothstep Softcore Potentials	35
Ultrafast Dynamics of the Two Lowest Bright Excited States of Cytosine and 1-Methylcytosine: A Quantum Dynamical Study	35
What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models	35
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling	35
All-Electron Gaussian-Based G0W0 for Valence and Core Excitation Energies of Periodic Systems	35
Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!	35
Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid Quantum-Mechanical/Molecular Mechanics Simulations	34
Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates	34
Comprehensive Assessment of GFN Tight-Binding and Composite Density Functional Theory Methods for Calculating Gas-Phase Infrared Spectra	34
Predicting Ligand Binding Kinetics Using a Markovian Milestoning with Voronoi Tessellations Multiscale Approach	34
Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications	33
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?	33
UUCG RNA Tetraloop as a Formidable Force-Field Challenge for MD Simulations	32
Influence of Electronic Structure Modeling and Junction Structure on First-Principles Chiral Induced Spin Selectivity	32
Mechanisms of Nucleation and Solid–Solid-Phase Transitions in Triblock Janus Assemblies	32
A Systematic Study of DFT Performance for Geometry Optimizations of Ionic Liquid Clusters	32
Concept of Orbital Entanglement and Correlation in Quantum Chemistry	32
Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning	32
Selected Configuration Interaction in a Basis of Cluster State Tensor Products	32
Charge and Exciton Transfer Simulations Using Machine-Learned Hamiltonians	31
Developing a Coarse-Grained Model for Bacterial Cell Walls: Evaluating Mechanical Properties and Free Energy Barriers	31
The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions	31
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes	31
Efficient Amino Acid Conformer Search with Bayesian Optimization	30
Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration	30
Z-DNA as a Touchstone for Additive Empirical Force Fields and a Refinement of the Alpha/Gamma DNA Torsions for AMBER	30
Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids	30
Excited States from State-Specific Orbital-Optimized Pair Coupled Cluster	30
Automated Coarse-Grained Mapping Algorithm for the Martini Force Field and Benchmarks for Membrane–Water Partitioning	30
Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum	30
Canonical and DLPNO-Based G4(MP2)XK-Inspired Composite Wave Function Methods Parametrized against Large and Chemically Diverse Training Sets: Are They More Accurate and/or Robust than Double-Hybrid DF	30
Time-Lagged Independent Component Analysis of Random Walks and Protein Dynamics	30
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules	30
Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging	29
Martini 3 Coarse-Grained Force Field for Carbohydrates	29
New and Efficient Implementation of CC3	29
State-of-the-Art Quantum Chemistry Meets Variable Reaction Coordinate Transition State Theory to Solve the Puzzling Case of the H2S + Cl System	29
General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study	29
Highly Efficient Resolution-of-Identity Density Functional Theory Calculations on Central and Graphics Processing Units	29
Diabatization by Machine Intelligence	29
Calculating and Characterizing the Charge Distributions in Solids	29
Choosing Bad versus Worse: Predictions of Two-Photon-Absorption Strengths Based on Popular Density Functional Approximations	29

GLOW: A Workflow Integrating Gaussian-Accelerated Molecular Dynamics and Deep Learning for Free Energy Profiling	29
Optimizing Molecular Geometries in Strong Magnetic Fields	29
BH9, a New Comprehensive Benchmark Data Set for Barrier Heights and Reaction Energies: Assessment of Density Functional Approximations and Basis Set Incompleteness Potentials	28
Δ-Machine Learned Potential Energy Surfaces and Force Fields	28
Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks	28
DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models	28
Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12	28
Measuring Density-Driven Errors Using Kohn–Sham Inversion	28
Polarizable Water Potential Derived from a Model Electron Density	28
Simulating Periodic Systems on a Quantum Computer Using Molecular Orbitals	28
Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice	28
Small Matrix Path Integral with Extended Memory	28
The MOBH35 Metal–Organic Barrier Heights Reconsidered: Performance of Local-Orbital Coupled Cluster Approaches in Different Static Correlation Regimes	28
Correlation Paradox of the Dissociation Limit: A Quantum Information Perspective	28
Evaluating Classical Force Fields against Experimental Cross-Solvation Free Energies	28
Data-Driven Approaches Can Overcome the Cost–Accuracy Trade-Off in Multireference Diagnostics	28
Critical Assessment of Common Force Fields for Molecular Dynamics Simulations of Potassium Channels	27
Accelerated Estimation of Long-Timescale Kinetics from Weighted Ensemble Simulation via Non-Markovian “Microbin” Analysis	27
Chemical Space Exploration with Active Learning and Alchemical Free Energies	27
Effect of the Current Dependence of Tau-Dependent Exchange-Correlation Functionals on Nuclear Shielding Calculations	27
Improved Parameterization of Phosphatidylinositide Lipid Headgroups for the Martini 3 Coarse-Grain Force Field	27
NMR Indirect Spin–Spin Coupling Constants in a Modern Quasi-Relativistic Density Functional Framework	27
Learning Electron Densities in the Condensed Phase	27
Benchmark of GW Methods for Core-Level Binding Energies	27
Third-Order Møller–Plesset Theory Made More Useful? The Role of Density Functional Theory Orbitals	27
Protein–Protein Interaction-Gaussian Accelerated Molecular Dynamics (PPI-GaMD): Characterization of Protein Binding Thermodynamics and Kinetics	27
Virtual Double-System Single-Box: A Nonequilibrium Alchemical Technique for Absolute Binding Free Energy Calculations: Application to Ligands of the SARS-CoV-2 Main Protease	27
WESTPA 2.0: High-Performance Upgrades for Weighted Ensemble Simulations and Analysis of Longer-Timescale Applications	27
RLDOCK: A New Method for Predicting RNA–Ligand Interactions	27
Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model	27
Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics	27
Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel	27
Ab Initio Nonadiabatic Molecular Dynamics with Hole–Hole Tamm–Dancoff Approximated Density Functional Theory	27
Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks	26
Beyond Tripeptides Two-Step Active Machine Learning for Very Large Data sets	26
A Nonperturbative Methodology for Simulating Multidimensional Spectra of Multiexcitonic Molecular Systems via Quasiclassical Mapping Hamiltonian Methods	26
Understanding Conformational Entropy in Small Molecules	26
QM/MM Nonadiabatic Dynamics: the SHARC/COBRAMM Approach	26
Analyzing Dynamical Disorder for Charge Transport in Organic Semiconductors via Machine Learning	26
Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol	26
Combining Machine Learning and Enhanced Sampling Techniques for Efficient and Accurate Calculation of Absolute Binding Free Energies	26
Fragment Quantum Mechanical Method for Excited States of Proteins: Development and Application to the Green Fluorescent Protein	26
Halogen Bonds in Protein Nucleic Acid Recognition	26
Ten Facets, One Force Field: The GAL19 Force Field for Water–Noble Metal Interfaces	26
Unmasking Static Correlation Error in Hybrid Kohn–Sham Density Functional Theory	26
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters	26
Relativistic EOM-CCSD for Core-Excited and Core-Ionized State Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian	26
Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation	26
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection	26
Force Field Effects in Simulations of Flexible Peptides with Varying Polyproline II Propensity	26
Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids	25
Modeling Ultrafast Electron Dynamics in Strong Magnetic Fields Using Real-Time Time-Dependent Electronic Structure Methods	25
Machine Learning and Enhanced Sampling Simulations for Computing the Potential of Mean Force and Standard Binding Free Energy	25
Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles	25
Simulating Absorption Spectra of Multiexcitonic Systems via Quasiclassical Mapping Hamiltonian Methods	25
Quantum and Quantum-Classical Studies of the Photoisomerization of a Retinal Chromophore Model	25
Fitting Side-Chain NMR Relaxation Data Using Molecular Simulations	25
GPU-Accelerated All-Atom Particle-Mesh Ewald Continuous Constant pH Molecular Dynamics in Amber	25
Multicomponent Unitary Coupled Cluster and Equation-of-Motion for Quantum Computation	25
Predicting Excitation Energies of Twisted Intramolecular Charge-Transfer States with the Time-Dependent Density Functional Theory: Comparison with Experimental Measurements in the Gas Phase and Solven	25
Electronic Dynamics through Conical Intersections via Quasiclassical Mapping Hamiltonian Methods	25
Spin-Scaled Range-Separated Double-Hybrid Density Functional Theory for Excited States	25
Multitask Machine Learning of Collective Variables for Enhanced Sampling of Rare Events	25
Parametrization of Trivalent and Tetravalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models	25
Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction	24
Benchmarking an Embedded Adaptive Sampling Configuration Interaction Method for Surface Reactions: H2 Desorption from and CH4 Dissociation on Cu(111)	24
SGOOP-d: Estimating Kinetic Distances and Reaction Coordinate Dimensionality for Rare Event Systems from Biased/Unbiased Simulations	24
Density Functional Geometries and Zero-Point Energies in Ab Initio Thermochemical Treatments of Compounds with First-Row Atoms (H, C, N, O, F)	24
Compressed-State Multistate Pair-Density Functional Theory	24
On the Use of Interaction Entropy and Related Methods to Estimate Binding Entropies	24
Protein Structure Prediction from NMR Hydrogen–Deuterium Exchange Data	24
Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials	24
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of PHF6 Peptide of Tau Protein	24
High-Performance, Graphics Processing Unit-Accelerated Fock Build Algorithm	24
Performance of Markov State Models and Transition Networks on Characterizing Amyloid Aggregation Pathways from MD Data	24
Hessian Matrix Update Scheme for Transition State Search Based on Gaussian Process Regression	24
Addressing the Excessive Aggregation of Membrane Proteins in the MARTINI Model	24
Unified Framework for Photophysical Rate Calculations in TADF Molecules	24
PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods	24
Graphics Processing Unit-Accelerated Semiempirical Born Oppenheimer Molecular Dynamics Using PyTorch	24
Toward Convergence in Folding Simulations of RNA Tetraloops: Comparison of Enhanced Sampling Techniques and Effects of Force Field Modifications	24
Nonadiabatic Dynamics Algorithms with Only Potential Energies and Gradients: Curvature-Driven Coherent Switching with Decay of Mixing and Curvature-Driven Trajectory Surface Hopping	24
Accounting for the Central Role of Interfacial Water in Protein–Ligand Binding Free Energy Calculations	23
Enhancing Sampling of Water Rehydration on Ligand Binding: A Comparison of Techniques	23
Geminal Replacement Models Based on AGP	23
Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected Density	23
The Many-Body Expansion for Aqueous Systems Revisited: II. Alkali Metal and Halide Ion–Water Interactions	23
A Massively Parallel Implementation of the CCSD(T) Method Using the Resolution-of-the-Identity Approximation and a Hybrid Distributed/Shared Memory Parallelization Model	23
Parallel Implementation of Density Functional Theory Methods in the Quantum Interaction Computational Kernel Program	23
AdaptiveBandit: A Multi-armed Bandit Framework for Adaptive Sampling in Molecular Simulations	23
BLaDE: A Basic Lambda Dynamics Engine for GPU-Accelerated Molecular Dynamics Free Energy Calculations	23
GW100: A Slater-Type Orbital Perspective	23
Improved Parameterization of Protein–DNA Interactions for Molecular Dynamics Simulations of PCNA Diffusion on DNA	23
Optical Gaps and Excitonic Properties of 2D Materials by Hybrid Time-Dependent Density Functional Theory: Evidences for Monolayers and Prospects for van der Waals Heterostructures	23
Comparison of Carbohydrate Force Fields in Molecular Dynamics Simulations of Protein–Carbohydrate Complexes	23