OOIR: Observatory of International Research

Papers

(The median citation count of Wiley Interdisciplinary Reviews-Computational Molecular Science is 5. 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 2021-05-01 to 2025-05-01.)

Article	Citations
Quantitative analysis of high‐throughput biological data	2473
Quantum mechanical/molecular mechanical studies of photophysical properties of fluorescent proteins	187
	163
Issue Information	149
Moving in the mesoscale: Understanding the mechanics of cytoskeletal molecular motors by combining mesoscale simulations with imaging	135
Time‐dependent coupled‐cluster theory	101
Understanding familial Alzheimer's disease: The fit‐stay‐trim mechanism of γ‐secretase	90
The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy modeling	89
	87
Range‐separated multiconfigurational density functional theory methods	85
Two decades of Martini: Better beads, broader scope	83
Dimensionality effects in high‐performance thermoelectric materials: Computational and experimental progress in energy harvesting applications	70
Recent advances in deep learning for retrosynthesis	64
Issue Information	61
Small molecule superposition: A comprehensive overview on pose scoring of the latest methods	60
Cover Image, Volume 12, Issue 5	55
Using machine‐learning‐driven approaches to boost hot‐spot's knowledge	53
Computational studies of protein–drug binding affinity changes upon mutations in the drug target	49
Cover Image, Volume 12, Issue 1	49
UniversalQM/MMapproaches for general nanoscale applications	47
Deciphering the mechanical properties of B‐DNA duplex	42
Advanced quantum and semiclassical methods for simulating photoinduced molecular dynamics and spectroscopy	41
	41
Issue Information	41
Superconducting ternary hydrides under high pressure	38

Computational methods for unlocking the secrets of potassium channels: Structure, mechanism, and drug design	37
The repetitive local sampling and the local distribution theory	36
Understanding flavin electronic structure and spectra	36
	34
Enhanced sampling strategies for molecular simulation of DNA	32
Graph neural networks for conditional de novo drug design	32
A promising intersection of excited‐state‐specific methods from quantum chemistry and quantum Monte Carlo	32
Issue Information	32
The hierarchy of Davydov's Ansätze and its applications	29
Condensed‐Phase Quantum Chemistry	29
Application of computational approaches in biomembranes: From structure to function	29
Pre‐exascale HPC approaches for molecular dynamics simulations. Covid‐19 research: A use case	29
Variational determination of the two‐electron reduced density matrix: A tutorial review	29
Machine learning solutions for predicting protein–protein interactions	28
Computational design of two‐dimensional magnetic materials	27
	26
From Perception to Prediction and Interpretation: Enlightening the Gray Zone of Molecular Bricks of Life With the Help of Machine Learning and Quantum Chemistry	26
	24
Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks	24
	24
How to strike a conformational balance in protein force fields for molecular dynamics simulations?	23
Issue Information	22
Chemical transformations and transport phenomena at interfaces	21
The kth nearest neighbor method for estimation of entropy changes from molecular ensembles	21
Encoding the atomic structure for machine learning in materials science	19
Enhancing Molecular Dynamics Simulations of Electrical Double Layers: From Simplified to Realistic Models	19
AQME: Automated quantum mechanical environments for researchers and educators	19
Theoretical Investigation of Singlet Fission Processes in Organic Photovoltaics	18
Issue Information	18
Strategies for Redesigning Withdrawn Drugs to Enhance Therapeutic Efficacy and Safety: A Review	18
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity	18
High‐throughput computational materials screening and discovery of optoelectronic semiconductors	18
ChemTSv2: Functional molecular design using de novo molecule generator	17
Quantitative predictions from molecular simulations using explicit or implicit interactions	17
Multiscale computations and artificial intelligent models of electrochemical performance in Li‐ion battery materials	17
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods	17
Issue Information	16
Software update: The ORCA program system—Version 5.0	16
Multireference Coupled‐Cluster Theory: The Internally Contracted Route	16
Computational protein design with data‐driven approaches: Recent developments and perspectives	16
Free and open source software for computational chemistry education	16
Mechanistic aspects of thiol additions to Michael acceptors: Insights from computations	16
Advances and Challenges of SCAN and r²SCAN Density Functionals in Transition‐Metal Compounds	15
Rational design of catalysts with earth‐abundant elements	15
Structure–function relationship of long noncoding RNAs: Advances and challenges	14
Rational drug design targeting intrinsically disordered proteins	14
Perspective: Simultaneous treatment of relativity, correlation, and QED	14
Vibrational spectroscopy by means of first‐principles molecular dynamics simulations	13
Multiscale modeling and simulation of surface‐enhanced spectroscopy and plasmonic photocatalysis	13
Machine learning in drug design: Use of artificial intelligence to explore the chemical structure–biological activity relationship	13

HEOM‐QUICK2: A general‐purpose simulator for fermionic many‐body open quantum systems—An update	13
The hindered rotor theory: A review	13
Cover Image, Volume 13, Issue 1	12
Insight Into the Dynamic Active Sites and Catalytic Mechanism for CO₂ Hydrogenation Reaction	12
Open source variational quantum eigensolver extension of the quantum learning machine for quantum chemistry	12
Modern chemical graph theory	11
Design of molecularly imprinted polymers (MIP) using computational methods: A review of strategies and approaches	11
	11
Featurization strategies for protein–ligand interactions and their applications in scoring function development	11
A unified molecular‐wide and electron density based concept of chemical bonding	10
Efficient and enhanced sampling of drug‐like chemical space for virtual screening and molecular design using modern machine learning methods	10
Cover Image, Volume 13, Issue 5	10
	10
Multiscale molecular simulations to investigate adenylyl cyclase‐based signaling in the brain	10
Issue Information	10
Computational insights into the rational design of organic electrode materials for metal ion batteries	10
Issue Information	10
Recent progress on multiscale modeling of electrochemistry	10
Rational Proteolysis Targeting Chimera Design Driven by Molecular Modeling and Machine Learning	10
	10
Wielding the power of interactive molecular simulations	10
Time‐Dependent Vibrational Coupled Cluster Theory With Static and Dynamic Basis Functions	10
Quantum chemical modeling of organic enhanced atmospheric nucleation: A critical review	10
Cover Image, Volume 11, Issue 5	9
libwfa: Wavefunction analysis tools for excited and open‐shell electronic states	9
Recent advances in computational studies on voltage‐gated sodium channels: Drug design and mechanism studies	9
The computational molecular technology for complex reaction systems: The Red Moon approach	9
Structure based virtual screening: Fast and slow	9
Software Update: The ORCA Program System—Version 6.0	8
A review on computational modeling of instability and degradation issues of halide perovskite photovoltaic materials	8
Restricted active space configuration interaction methods for strong correlation: Recent developments	8
Density functionals based on the mathematical structure of the strong‐interaction limit of DFT	8
	8
Nonequilibrium Dynamics at Cellular Interfaces: Insights From Simulation and Theory	7
Issue Information	7
Combining machine‐learning and molecular‐modeling methods for drug‐target affinity predictions	7
Issue Information	7
Embedded Many‐Body Green's Function Methods for Electronic Excitations in Complex Molecular Systems	7
Diffusion models in protein structure and docking	7
Cover Image, Volume 12, Issue 4	7
	7
Subsystem density‐functional theory (update)	7
Issue Information	6
Molecular dynamics simulations of nucleosomes are coming of age	6
Cover Image, Volume 11, Issue 4	6
Issue Information	6
Cover Image, Volume 12, Issue 6	6
Structures and electronic properties of functional molecules on metal substrates: From single molecule to self‐assemblies	5
Toward generalizable structure‐based deep learning models for protein–ligand interaction prediction: Challenges and strategies	5
Investigations of water/oxide interfaces by molecular dynamics simulations	5
Catalyst design within asymmetric organocatalysis	5
Dimensionality reduction of complex reaction networks in heterogeneous catalysis: From linear‐scalingrelationships to statistical learning techniques	5