OOIR: Observatory of International Research

Papers

(The H4-Index of Journal of Chemical Theory and Computation is 50. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-03-01 to 2024-03-01.)

Article	Citations
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	613
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space	556
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods	178
Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens	160
NCIPLOT4: Fast, Robust, and Quantitative Analysis of Noncovalent Interactions	148
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search	119
Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model	115
Machine Learning Force Fields and Coarse-Grained Variables in Molecular Dynamics: Application to Materials and Biological Systems	113
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following	113
Ligand Gaussian Accelerated Molecular Dynamics (LiGaMD): Characterization of Ligand Binding Thermodynamics and Kinetics	100
TorchMD: A Deep Learning Framework for Molecular Simulations	97
Measuring All Compatible Operators in One Series of Single-Qubit Measurements Using Unitary Transformations	93
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method	89
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments	86
Bottom-up Coarse-Graining: Principles and Perspectives	80
Restructuring a Deep Eutectic Solvent by Water: The Nanostructure of Hydrated Choline Chloride/Urea	79
Comprehensive Evaluation of Fourteen Docking Programs on Protein–Peptide Complexes	78
Lipid21: Complex Lipid Membrane Simulations with AMBER	76
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems	75
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions	75
Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field	71
Efficient Exploration of Chemical Space with Docking and Deep Learning	71
A GPU-Accelerated Fast Multipole Method for GROMACS: Performance and Accuracy	68
PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations	67
Reducing Qubit Requirements for Quantum Simulations Using Molecular Point Group Symmetries	65

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding	62
State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions	61
Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral Membrane	59
Insight into the Origin of Chiral-Induced Spin Selectivity from a Symmetry Analysis of Electronic Transmission	58
Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics	58
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	58
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	57
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding	57
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers	57
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals	56
Systematic Parametrization of Divalent Metal Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models	56
NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations	55
CHARMM-GUI Free Energy Calculator for Absolute and Relative Ligand Solvation and Binding Free Energy Simulations	55
CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations	54
A Local Hybrid Functional with Wide Applicability and Good Balance between (De)Localization and Left–Right Correlation	54
Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions	54
Improving Martini 3 for Disordered and Multidomain Proteins	54
Next-Generation Nonlocal van der Waals Density Functional	54
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks	53
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents	53
Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field	52
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE	52
Gaussian Moments as Physically Inspired Molecular Descriptors for Accurate and Scalable Machine Learning Potentials	51
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	51
Consistent Force Field Captures Homologue-Resolved HP1 Phase Separation	50
Machine Learning Approaches toward Orbital-free Density Functional Theory: Simultaneous Training on the Kinetic Energy Density Functional and Its Functional Derivative	50
Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo	50
Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations	50