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 2020-11-01 to 2024-11-01.)

Article	Citations
gmx_MMPBSA: A New Tool to Perform End-State Free Energy Calculations with GROMACS	976
OPLS4: Improving Force Field Accuracy on Challenging Regimes of Chemical Space	797
Robust and Efficient Implicit Solvation Model for Fast Semiempirical Methods	248
Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following	167
Accelerating AutoDock4 with GPUs and Gradient-Based Local Search	156
Simulation of FUS Protein Condensates with an Adapted Coarse-Grained Model	143
Lipid21: Complex Lipid Membrane Simulations with AMBER	127
TorchMD: A Deep Learning Framework for Molecular Simulations	125
Efficient Exploration of Chemical Space with Docking and Deep Learning	114
Bottom-up Coarse-Graining: Principles and Perspectives	114
Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments	99
Machine Learning in QM/MM Molecular Dynamics Simulations of Condensed-Phase Systems	91
PyLipID: A Python Package for Analysis of Protein–Lipid Interactions from Molecular Dynamics Simulations	90
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	90
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry	87
Development and Benchmarking of Open Force Field v1.0.0—the Parsley Small-Molecule Force Field	86
Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions	85
Improving Martini 3 for Disordered and Multidomain Proteins	84
CRYSTAL23: A Program for Computational Solid State Physics and Chemistry	82
CHARMM-GUI Nanomaterial Modeler for Modeling and Simulation of Nanomaterial Systems	77
CHARMM-GUI Polymer Builder for Modeling and Simulation of Synthetic Polymers	76
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks	75
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	71
Reference Energies for Intramolecular Charge-Transfer Excitations	70
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein–Ligand Binding	68

Machine-Learning-Assisted Free Energy Simulation of Solution-Phase and Enzyme Reactions	67
TURBOMOLE: Today and Tomorrow	67
CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations	67
Single-Point Hessian Calculations for Improved Vibrational Frequencies and Rigid-Rotor-Harmonic-Oscillator Thermodynamics	67
Structure, Dynamics, Receptor Binding, and Antibody Binding of the Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein in a Viral Membrane	66
Linear Atomic Cluster Expansion Force Fields for Organic Molecules: Beyond RMSE	65
Consistent Force Field Captures Homologue-Resolved HP1 Phase Separation	64
Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids, and Deep Eutectic Solvents	63
Cubic-Scaling All-Electron GW Calculations with a Separable Density-Fitting Space–Time Approach	61
Force Field Optimization Guided by Small Molecule Crystal Lattice Data Enables Consistent Sub-Angstrom Protein–Ligand Docking	60
LiPyphilic: A Python Toolkit for the Analysis of Lipid Membrane Simulations	60
Additive CHARMM36 Force Field for Nonstandard Amino Acids	58
Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications	58
Modeling of Multiresonant Thermally Activated Delayed Fluorescence Emitters─Properly Accounting for Electron Correlation Is Key!	57
Automated Molecular Cluster Growing for Explicit Solvation by Efficient Force Field and Tight Binding Methods	57
Low-Order Scaling G₀W₀ by Pair Atomic Density Fitting	56
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry	55
Scalable Constant pH Molecular Dynamics in GROMACS	54
Accurate and Compatible Force Fields for Molecular Oxygen, Nitrogen, and Hydrogen to Simulate Gases, Electrolytes, and Heterogeneous Interfaces	54
Benchmarking Magnetizabilities with Recent Density Functionals	53
CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Phosphatidylethanolamine, Phosphatidylglycerol, and Ether Lipids	53
Coarse-Grained Force Fields from the Perspective of Statistical Mechanics: Better Understanding of the Origins of a MARTINI Hangover	53
Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution	53
Quantum Embedding Theory for Strongly Correlated States in Materials	52
Charge-Transfer Excitations within Density Functional Theory: How Accurate Are the Most Recommended Approaches?	51
Epik: pK_a and Protonation State Prediction through Machine Learning	50