On the public citation graph

Understanding ligand-receptor non-covalent binding kinetics using molecular modeling

0 signed · 159 inferred · view as graph

Inferred edges come from two machine sources: sweeps of open repository metadata (mostly SSRN and Zenodo), and a bulk OpenAlex citation snapshot. Every row below is labelled with the one it came from. Neither is a complete citation index — absence here is not evidence of absence.

Is this your work? Sign in with ORCID and put your name on the claims that are yours.
Claim with ORCID
Reference health. See whether every reference in this work resolves to a known work and none has been retracted — and get a dated CiteStamped badge you can embed.
See reference health

What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

inferredcites →https://doi.org/10.1002/anie.200801856openalex-snapshot
Mechanism of Fast Peptide Recognition by SH3 Domains
inferredcites →https://doi.org/10.1002/bip.10466openalex-snapshot
Brownian dynamics simulation of helix‐capping motifs
inferredcites →https://doi.org/10.1002/bip.360320508openalex-snapshot
Langevin dynamics of peptides: The frictional dependence of isomerization rates of N ‐acetylalanyl‐ N ′‐methylamide
inferredcites →https://doi.org/10.1002/chin.200817241openalex-snapshot
ChemInform Abstract: Inhibitors of Fabl, an Enzyme Drug Target in the Bacterial Fatty Acid Biosynthesis Pathway
inferredcites →https://doi.org/10.1002/jcc.10181openalex-snapshot
Cool walking: A new Markov chain Monte Carlo sampling method
inferredcites →https://doi.org/10.1002/jcc.10325openalex-snapshot
Tork: Conformational analysis method for molecules and complexes
inferredcites →https://doi.org/10.1002/jcc.20035openalex-snapshot
Development and testing of a general amber force field
inferredcites →https://doi.org/10.1002/jcc.20289openalex-snapshot
Scalable molecular dynamics with NAMD
inferredcites →https://doi.org/10.1002/jcc.23286openalex-snapshot
Toward quantitative estimates of binding affinities for protein–ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route
inferredcites →https://doi.org/10.1002/jcc.24015openalex-snapshot
Self‐guided L angevin dynamics via generalized L angevin equation
inferredcites →https://doi.org/10.1002/jmr.2377openalex-snapshot
Switches of hydrogen bonds during ligand–protein association processes determine binding kinetics
inferredcites →https://doi.org/10.1002/pro.2720openalex-snapshot
Substrate channeling between the human dihydrofolate reductase and thymidylate synthase
inferredcites →https://doi.org/10.1002/pro.2794openalex-snapshot
Electrostatic steering enhances the rate of cAMP binding to phosphodiesterase: Brownian dynamics modeling
inferredcites →https://doi.org/10.1002/prot.20033openalex-snapshot
Exploring protein native states and large‐scale conformational changes with a modified generalized born model
inferredcites →https://doi.org/10.1002/prot.21514openalex-snapshot
Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV‐1 protease
inferredcites →https://doi.org/10.1006/jmbi.2000.4404openalex-snapshot
Protein-protein association: investigation of factors influencing association rates by Brownian dynamics simulations
inferredcites →https://doi.org/10.1007/bf00180270openalex-snapshot
Orientational steering in enzyme-substrate association: Ionic strength dependence of hydrodynamic torque effects
inferredcites →https://doi.org/10.1007/s002490000096openalex-snapshot
Stopped-flow and Brownian dynamics studies of electrostatic effects in the kinetics of binding of 7-methyl-GpppG to the protein eIF4E
inferredcites →https://doi.org/10.1016/0263-7855(94)80072-3openalex-snapshot
Targeted molecular dynamics: A new approach for searching pathways of conformational transitions
inferredcites →https://doi.org/10.1016/j.bbagen.2014.08.013openalex-snapshot
A molecular simulation protocol to avoid sampling redundancy and discover new states
inferredcites →https://doi.org/10.1016/j.bbapap.2007.10.005openalex-snapshot
Flexible ligand–flexible protein docking in protein kinase systems
inferredcites →https://doi.org/10.1016/j.bmcl.2013.02.111openalex-snapshot
Discovery of novel Jak2–Stat pathway inhibitors with extended residence time on target
inferredcites →https://doi.org/10.1016/j.bpj.2009.02.054openalex-snapshot
Fruitful and Futile Encounters along the Association Reaction between Proteins
inferredcites →https://doi.org/10.1016/j.bpj.2011.07.016openalex-snapshot
The Binding Process of a Nonspecific Enzyme with DNA
inferredcites →https://doi.org/10.1016/j.bpj.2011.11.2241openalex-snapshot
Pathway and Mechanism of Drug Binding to G-Protein-Coupled Receptors
inferredcites →https://doi.org/10.1016/j.bpj.2012.05.046openalex-snapshot
Insights from Free-Energy Calculations: Protein Conformational Equilibrium, Driving Forces, and Ligand-Binding Modes
inferredcites →https://doi.org/10.1016/j.bpj.2014.09.039openalex-snapshot
Electrostatic Channeling in P. falciparum DHFR-TS: Brownian Dynamics and Smoluchowski Modeling
inferredcites →https://doi.org/10.1016/j.bpj.2014.12.047openalex-snapshot
Speed of Conformational Change: Comparing Explicit and Implicit Solvent Molecular Dynamics Simulations
inferredcites →https://doi.org/10.1016/j.cbpa.2010.06.176openalex-snapshot
Drug–target residence time: critical information for lead optimization
inferredcites →https://doi.org/10.1016/j.cell.2012.12.030openalex-snapshot
Architecture and Membrane Interactions of the EGF Receptor
inferredcites →https://doi.org/10.1016/j.cpc.2010.07.022openalex-snapshot
Browndye: A software package for Brownian dynamics
inferredcites →https://doi.org/10.1016/j.drudis.2010.08.013openalex-snapshot
Thermodynamics guided lead discovery and optimization
inferredcites →https://doi.org/10.1016/j.drudis.2013.02.007openalex-snapshot
Molecular determinants of drug–receptor binding kinetics
inferredcites →https://doi.org/10.1016/j.ejcb.2011.08.004openalex-snapshot
Calculating kinetics and pathways of protein–ligand association
inferredcites →https://doi.org/10.1016/j.jmb.2003.08.027openalex-snapshot
Allosteric Changes in Protein Structure Computed by a Simple Mechanical Model: Hemoglobin T↔R2 Transition
inferredcites →https://doi.org/10.1016/j.jmb.2010.05.037openalex-snapshot
The Impact of Viral RNA on the Association Rates of Capsid Protein Assembly: Bacteriophage MS2 as a Case Study
inferredcites →https://doi.org/10.1016/j.jmb.2012.06.001openalex-snapshot
Coarse‐Grained Simulations of Transitions in the E2‐to‐E1 Conformations for Ca ATPase (SERCA) Show Entropy–Enthalpy Compensation
inferredcites →https://doi.org/10.1016/j.jmgm.2003.12.007openalex-snapshot
Development of softcore potential functions for overcoming steric barriers in molecular dynamics simulations
inferredcites →https://doi.org/10.1016/j.sbi.2005.02.005openalex-snapshot
Coarse-grained models for proteins
inferredcites →https://doi.org/10.1016/j.sbi.2008.02.001openalex-snapshot
The structural biology of HIV assembly
inferredcites →https://doi.org/10.1016/s0006-3495(00)76322-3openalex-snapshot
Biased Brownian Dynamics for Rate Constant Calculation
inferredcites →https://doi.org/10.1016/s0006-3495(04)74263-0openalex-snapshot
Finite Element Solution of the Steady-State Smoluchowski Equation for Rate Constant Calculations
inferredcites →https://doi.org/10.1016/s0006-3495(96)79552-8openalex-snapshot
Weighted-ensemble Brownian dynamics simulations for protein association reactions
inferredcites →https://doi.org/10.1016/s0006-3495(97)78838-6openalex-snapshot
Simulation of the diffusional association of barnase and barstar
inferredcites →https://doi.org/10.1016/s0166-3542(03)00002-0openalex-snapshot
Elucidation of HIV-1 protease resistance by characterization of interaction kinetics between inhibitors and enzyme variants
inferredcites →https://doi.org/10.1016/s1359-6446(05)03484-7openalex-snapshot
Keynote review: Structural biology and drug discovery
inferredcites →https://doi.org/10.1016/s1359-6446(05)03610-xopenalex-snapshot
Measurements of binding thermodynamics in drug discovery
inferredcites →https://doi.org/10.1017/s0033583510000284openalex-snapshot
Biomolecular modeling and simulation: a field coming of age
inferredcites →https://doi.org/10.1021/acs.jctc.5b00436openalex-snapshot
Gaussian Accelerated Molecular Dynamics: Unconstrained Enhanced Sampling and Free Energy Calculation
inferredcites →https://doi.org/10.1021/acs.jpcb.5b09581openalex-snapshot
Dewetting of S1-Pocket via Water Channel upon Thrombin–Substrate Association Reaction
inferredcites →https://doi.org/10.1021/acs.jpcb.6b02236openalex-snapshot
Analysis of Ligand–Receptor Association and Intermediate Transfer Rates in Multienzyme Nanostructures with All-Atom Brownian Dynamics Simulations
inferredcites →https://doi.org/10.1021/ar500356nopenalex-snapshot
Investigating Drug–Target Association and Dissociation Mechanisms Using Metadynamics-Based Algorithms
inferredcites →https://doi.org/10.1021/ar7001232openalex-snapshot
Design of HIV Protease Inhibitors Targeting Protein Backbone: An Effective Strategy for Combating Drug Resistance
inferredcites →https://doi.org/10.1021/ar700156eopenalex-snapshot
Inhibitors of FabI, an Enzyme Drug Target in the Bacterial Fatty Acid Biosynthesis Pathway
inferredcites →https://doi.org/10.1021/bi400413copenalex-snapshot
Rational Optimization of Drug-Target Residence Time: Insights from Inhibitor Binding to the Staphylococcus aureus FabI Enzyme–Product Complex
inferredcites →https://doi.org/10.1021/bi400575kopenalex-snapshot
Influence of N-Myristylation and Ligand Binding on the Flexibility of the Catalytic Subunit of Protein Kinase A
inferredcites →https://doi.org/10.1021/bi8002023openalex-snapshot
Residence Time of Receptor−Ligand Complexes and Its Effect on Biological Function
inferredcites →https://doi.org/10.1021/bi901295aopenalex-snapshot
The Cluster of Hydrophobic Residues Controls the Entrance to the Active Site of Choline Oxidase
inferredcites →https://doi.org/10.1021/cb800306yopenalex-snapshot
Slow-Onset Inhibition of the FabI Enoyl Reductase from Francisella tularensis : Residence Time and in Vivo Activity
inferredcites →https://doi.org/10.1021/ci900508kopenalex-snapshot
LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops
inferredcites →https://doi.org/10.1021/cr800373wopenalex-snapshot
Fundamental Aspects of Protein−Protein Association Kinetics
inferredcites →https://doi.org/10.1021/ct100504hopenalex-snapshot
Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors
inferredcites →https://doi.org/10.1021/ct2004885openalex-snapshot
Gating and Intermolecular Interactions in Ligand-Protein Association: Coarse-Grained Modeling of HIV-1 Protease
inferredcites →https://doi.org/10.1021/ct300147topenalex-snapshot
Free Energy Guided Sampling
inferredcites →https://doi.org/10.1021/ct300284copenalex-snapshot
Routine Access to Millisecond Time Scale Events with Accelerated Molecular Dynamics
inferredcites →https://doi.org/10.1021/ct301023mopenalex-snapshot
Ligand Binding Pathway Elucidation for Cryptophane Host–Guest Complexes
inferredcites →https://doi.org/10.1021/ct400003ropenalex-snapshot
Large Scale Affinity Calculations of Cyclodextrin Host–Guest Complexes: Understanding the Role of Reorganization in the Molecular Recognition Process
inferredcites →https://doi.org/10.1021/ct5007482openalex-snapshot
Modeling of Enhanced Catalysis in Multienzyme Nanostructures: Effect of Molecular Scaffolds, Spatial Organization, and Concentration
inferredcites →https://doi.org/10.1021/ct7000705openalex-snapshot
Kinetics from Implicit Solvent Simulations of Biomolecules as a Function of Viscosity
inferredcites →https://doi.org/10.1021/ct700119mopenalex-snapshot
Clustering Molecular Dynamics Trajectories: 1. Characterizing the Performance of Different Clustering Algorithms
inferredcites →https://doi.org/10.1021/ct700210nopenalex-snapshot
Association of Aminoglycosidic Antibiotics with the Ribosomal A-Site Studied with Brownian Dynamics
inferredcites →https://doi.org/10.1021/ct9000685openalex-snapshot
ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale
inferredcites →https://doi.org/10.1021/ja010190topenalex-snapshot
Atomistic Brownian Dynamics Simulation of Peptide Phosphorylation
inferredcites →https://doi.org/10.1021/ja047115dopenalex-snapshot
Free Energy, Entropy, and Induced Fit in Host−Guest Recognition: Calculations with the Second-Generation Mining Minima Algorithm
inferredcites →https://doi.org/10.1021/ja060483sopenalex-snapshot
The Influence of Macromolecular Crowding on HIV-1 Protease Internal Dynamics
inferredcites →https://doi.org/10.1021/ja0771033openalex-snapshot
Role of the Active-Site Solvent in the Thermodynamics of Factor Xa Ligand Binding
inferredcites →https://doi.org/10.1021/ja802214xopenalex-snapshot
Structure of a 129 Xe-Cryptophane Biosensor Complexed with Human Carbonic Anhydrase II
inferredcites →https://doi.org/10.1021/jm0208370openalex-snapshot
Relationships between Structure and Interaction Kinetics for HIV-1 Protease Inhibitors
inferredcites →https://doi.org/10.1021/jm200677bopenalex-snapshot
Design and Synthesis of Inhaled p38 Inhibitors for the Treatment of Chronic Obstructive Pulmonary Disease
inferredcites →https://doi.org/10.1021/jp051569vopenalex-snapshot
Structure and Dynamics of the Solvation of Bovine Pancreatic Trypsin Inhibitor in Explicit Water: A Comparative Study of the Effects of Solvent and Protein Polarizability
inferredcites →https://doi.org/10.1021/jp071097fopenalex-snapshot
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations
inferredcites →https://doi.org/10.1021/jp0758521openalex-snapshot
Brownian Dynamics Simulations of Binding mRNA Cap Analogues to eIF4E Protein
inferredcites →https://doi.org/10.1021/jp506633nopenalex-snapshot
The Adaptive Biasing Force Method: Everything You Always Wanted To Know but Were Afraid To Ask
inferredcites →https://doi.org/10.1021/jz500179aopenalex-snapshot
Achieving Rigorous Accelerated Conformational Sampling in Explicit Solvent
inferredcites →https://doi.org/10.1038/267585a0openalex-snapshot
Dynamics of folded proteins
inferredcites →https://doi.org/10.1038/ncomms4397openalex-snapshot
Activation pathway of Src kinase reveals intermediate states as targets for drug design
inferredcites →https://doi.org/10.1038/ncomms7155openalex-snapshot
The ligand binding mechanism to purine nucleoside phosphorylase elucidated via molecular dynamics and machine learning
inferredcites →https://doi.org/10.1038/nrd2082openalex-snapshot
Drug–target residence time and its implications for lead optimization
inferredcites →https://doi.org/10.1038/nrm2021openalex-snapshot
Do we underestimate the importance of water in cell biology?
inferredcites →https://doi.org/10.1038/srep11539openalex-snapshot
Kinetics of protein-ligand unbinding via smoothed potential molecular dynamics simulations
inferredcites →https://doi.org/10.1039/b211363eopenalex-snapshot
Kinetic and thermodynamic consequences of the substitution of SMe for OMe substituents of cryptophane hosts on the binding of neutral and cationic guests
inferredcites →https://doi.org/10.1063/1.1738640openalex-snapshot
Computing time scales from reaction coordinates by milestoning
inferredcites →https://doi.org/10.1063/1.1755656openalex-snapshot
Accelerated molecular dynamics: A promising and efficient simulation method for biomolecules
inferredcites →https://doi.org/10.1063/1.2198824openalex-snapshot
Advantages of a Lowe-Andersen thermostat in molecular dynamics simulations
inferredcites →https://doi.org/10.1063/1.2829861openalex-snapshot
Adaptive biasing force method for scalar and vector free energy calculations
inferredcites →https://doi.org/10.1063/1.3306345openalex-snapshot
The “weighted ensemble” path sampling method is statistically exact for a broad class of stochastic processes and binning procedures
inferredcites →https://doi.org/10.1063/1.4813023openalex-snapshot
Parallel cascade selection molecular dynamics (PaCS-MD) to generate conformational transition pathway
inferredcites →https://doi.org/10.1063/1.4869594openalex-snapshot
Fluctuation Flooding Method (FFM) for accelerating conformational transitions of proteins
inferredcites →https://doi.org/10.1063/1.4890037openalex-snapshot
A replica exchange transition interface sampling method with multiple interface sets for investigating networks of rare events
inferredcites →https://doi.org/10.1063/1.4913399openalex-snapshot
Exact milestoning
inferredcites →https://doi.org/10.1073/pnas.0810818105openalex-snapshot
Solvent dramatically affects protein structure refinement
inferredcites →https://doi.org/10.1073/pnas.1103547108openalex-snapshot
Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulations
inferredcites →https://doi.org/10.1073/pnas.1104614108openalex-snapshot
Pathway and mechanism of drug binding to G-protein-coupled receptors
inferredcites →https://doi.org/10.1073/pnas.191368398openalex-snapshot
Functionalized xenon as a biosensor
inferredcites →https://doi.org/10.1073/pnas.95.8.4288openalex-snapshot
Brownian dynamics simulations of protein folding: Access to milliseconds time scale and beyond
inferredcites →https://doi.org/10.1080/07391102.2009.10507292openalex-snapshot
A Docking Study Using Atomistic Conformers Generated via Elastic Network Model for Cyclosporin A/Cyclophilin A Complex
inferredcites →https://doi.org/10.1103/physrevlett.88.138101openalex-snapshot
Role of Protein-Water Hydrogen Bond Dynamics in the Protein Dynamical Transition
inferredcites →https://doi.org/10.1111/bph.12683openalex-snapshot
A study of the molecular mechanism of binding kinetics and long residence times of human CCR 5 receptor small molecule allosteric ligands
inferredcites →https://doi.org/10.1111/j.1476-5381.2011.01390.xopenalex-snapshot
Quantitative pharmacological analysis of antagonist binding kinetics at CRF1receptorsin vitroandin vivo
inferredcites →https://doi.org/10.1111/j.1476-5381.2012.01897.xopenalex-snapshot
Functional efficacy of adenosine A 2A receptor agonists is positively correlated to their receptor residence time
inferredcites →https://doi.org/10.1111/j.1747-0285.2007.00464.xopenalex-snapshot
Binding Pathways of Ligands to HIV‐1 Protease: Coarse‐grained and Atomistic Simulations
inferredcites →https://doi.org/10.1124/mol.108.054452openalex-snapshot
Exploring the Mechanism of Agonist Efficacy: A Relationship between Efficacy and Agonist Dissociation Rate at the Muscarinic M3 Receptor
inferredcites →https://doi.org/10.1126/science.1187409openalex-snapshot
Atomic-Level Characterization of the Structural Dynamics of Proteins
inferredcites →https://doi.org/10.1128/jvi.01184-07openalex-snapshot
Binding Kinetics of Darunavir to Human Immunodeficiency Virus Type 1 Protease Explain the Potent Antiviral Activity and High Genetic Barrier
inferredcites →https://doi.org/10.1146/annurev-biophys-083012-130318openalex-snapshot
Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design
inferredcites →https://doi.org/10.1146/annurev.biophys.36.040306.132812openalex-snapshot
Calorimetry and Thermodynamics in Drug Design
inferredcites →https://doi.org/10.1186/2046-1682-4-4openalex-snapshot
Gated Diffusion-controlled Reactions
inferredcites →https://doi.org/10.1186/2046-1682-4-7openalex-snapshot
Many-particle Brownian and Langevin Dynamics Simulations with the Brownmove package
inferredcites →https://doi.org/10.1371/journal.pcbi.1005057openalex-snapshot
Characterization of Promiscuous Binding of Phosphor Ligands to Breast-Cancer-Gene 1 (BRCA1) C-Terminal (BRCT): Molecular Dynamics, Free Energy, Entropy and Inhibitor Design
inferredcites →https://doi.org/10.1529/biophysj.104.049494openalex-snapshot
Calculation of Cyclodextrin Binding Affinities: Energy, Entropy, and Implications for Drug Design
inferredcites →https://doi.org/10.1529/biophysj.105.063818openalex-snapshot
Molecular Dynamics Simulations Reveal Multiple Pathways of Ligand Dissociation from Thyroid Hormone Receptors
inferredcites →https://doi.org/10.1529/biophysj.105.074575openalex-snapshot
Gated Binding of Ligands to HIV-1 Protease: Brownian Dynamics Simulations in a Coarse-Grained Model
inferredcites →https://doi.org/10.1529/biophysj.105.076836openalex-snapshot
Modeling Protein Conformational Changes by Iterative Fitting of Distance Constraints Using Reoriented Normal Modes
inferredcites →https://doi.org/10.1529/biophysj.107.127548openalex-snapshot
Brownian Dynamics and Molecular Dynamics Study of the Association between Hydrogenase and Ferredoxin from Chlamydomonas reinhardtii
inferredcites →https://doi.org/10.1529/biophysj.107.128447openalex-snapshot
Conformational Transition Pathways Explored by Monte Carlo Simulation Integrated with Collective Modes
inferredcites →https://doi.org/10.4161/cc.23511openalex-snapshot
On the interaction mechanisms of a p53 peptide and nutlin with the MDM2 and MDMX proteins: A Brownian dynamics study
inferredcites →https://doi.org/10.4161/cc.27273openalex-snapshot
On the origin of the stereoselective affinity of Nutlin-3 geometrical isomers for the MDM2 protein

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1007/s40203-025-00318-4openalex-snapshot
Computer aided design of inhibitor molecules against Vpr protein from different HIV-1 subtypes
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2025.04.001openalex-snapshot
Molecular blueprints: Guiding drug discovery through protein structure analysis
inferred← citeshttps://doi.org/10.1016/j.bpj.2018.01.014openalex-snapshot
Escape of a Small Molecule from Inside T4 Lysozyme by Multiple Pathways
inferred← citeshttps://doi.org/10.1016/j.eswa.2024.124873openalex-snapshot
PHCDTI: A multichannel parallel high-order feature crossover model for DTIs prediction
inferred← citeshttps://doi.org/10.1016/j.fct.2024.114907openalex-snapshot
Potential (co-)contamination of dairy milk with AFM1 and MC-LR and their synergistic interaction in inducing mitochondrial dysfunction in HepG2 cells
inferred← citeshttps://doi.org/10.1016/j.foodres.2025.116095openalex-snapshot
Quality, bioactivity and cytotoxicity of thymol nanofiber-fortified bread: Insight into molecular interaction mechanism
inferred← citeshttps://doi.org/10.1016/j.mce.2019.01.018openalex-snapshot
Binding kinetics of ligands acting at GPCRs
inferred← citeshttps://doi.org/10.1016/j.molstruc.2026.145720openalex-snapshot
Integrated in vitro and in silico antimicrobial activity of a novel pyrazoline derivative
inferred← citeshttps://doi.org/10.1016/j.sjbs.2021.03.063openalex-snapshot
Cholinesterase inhibitory activity of tinosporide and 8-hydroxytinosporide isolated from Tinospora cordifolia: In vitro and in silico studies targeting management of Alzheimer’s disease
inferred← citeshttps://doi.org/10.1016/j.slasd.2026.100314openalex-snapshot
Thermodynamic profiling and fragment screening of GPCRs using grating-coupled interferometry
inferred← citeshttps://doi.org/10.1021/acs.jafc.1c07018openalex-snapshot
Computational Methods for the Interaction between Cyclodextrins and Natural Compounds: Technology, Benefits, Limitations, and Trends
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00640openalex-snapshot
Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jctc.2c01085openalex-snapshot
Predicting Biomolecular Binding Kinetics: A Review
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01108openalex-snapshot
Advances and Challenges in Milestoning Simulations for Drug–Target Kinetics
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b01142openalex-snapshot
Potential Mean Force from Umbrella Sampling Simulations: What Can We Learn and What Is Missed?
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b01153openalex-snapshot
Transient States and Barriers from Molecular Simulations and the Milestoning Theory: Kinetics in Ligand–Protein Recognition and Compound Design
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c05499openalex-snapshot
Binding Kinetics Toolkit for Analyzing Transient Molecular Conformations and Computing Free Energy Landscapes
inferred← citeshttps://doi.org/10.1021/acs.jpclett.4c02332openalex-snapshot
Prediction of Threonine-Tyrosine Kinase Receptor–Ligand Unbinding Kinetics with Multiscale Milestoning and Metadynamics
inferred← citeshttps://doi.org/10.1039/d3sc04195fopenalex-snapshot
QMrebind: incorporating quantum mechanical force field reparameterization at the ligand binding site for improved drug-target kinetics through milestoning simulations
inferred← citeshttps://doi.org/10.1080/07391102.2021.1932602openalex-snapshot
The investigation into the effect of the length of RGD peptides and temperature on the interaction with the αIIbβ3 integrin: a molecular dynamic study
inferred← citeshttps://doi.org/10.1080/07391102.2025.2563084openalex-snapshot
Unveiling KRAS G12D inhibition: from molecular dynamics to therapeutic strategies
inferred← citeshttps://doi.org/10.1093/bioinformatics/btad207openalex-snapshot
ArkDTA: attention regularization guided by non-covalent interactions for explainable drug–target binding affinity prediction
inferred← citeshttps://doi.org/10.11606/t.46.2018.tde-14122017-135400openalex-snapshot
Simulações computacionais de desenovelamento de proteína e complexação de ligantes com amostragem aumentada
inferred← citeshttps://doi.org/10.14232/phd.11052openalex-snapshot
Sigma-1 receptor mediálta protektív mechanizmus vizsgálata TNBS-indukálta patkány colitis modellben
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1801070/v1openalex-snapshot
Antibacterial activity and chemical profile of the bioactive compounds from Aloe polyphylla Schönland
inferred← citeshttps://doi.org/10.3233/jad-221020openalex-snapshot
Computational Evaluation of Azadirachta indica -Derived Bioactive Compounds as Potential Inhibitors of NLRP3 in the Treatment of Alzheimer’s Disease
inferred← citeshttps://doi.org/10.3389/fchem.2019.00782openalex-snapshot
Comparison Study of Computational Prediction Tools for Drug-Target Binding Affinities
inferred← citeshttps://doi.org/10.3389/fmolb.2023.1139471openalex-snapshot
Editorial: Mechanisms, thermodynamics and kinetics of ligand binding revealed from molecular simulations and machine learning
inferred← citeshttps://doi.org/10.3390/life12010116openalex-snapshot
Ritonavir and xk263 Binding-Unbinding with HIV-1 Protease: Pathways, Energy and Comparison
inferred← citeshttps://doi.org/10.3390/pr9010071openalex-snapshot
Molecular Dynamics Simulations in Drug Discovery and Pharmaceutical Development
inferred← citeshttps://doi.org/10.36260/rbr.v10i2.1199openalex-snapshot
Sobre el modelado matemático de la red bioquímica que describe la interacción molecular entre receptores celulares de células dentríticas y el ligando manosa de mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.5530/pj.2023.15.39openalex-snapshot
Antibacterial and Anti-quorum Sensing Activities of Erianthemum dregei`s Leaf Extract and Molecular Docking
Editorial review for independent work. ICSAC — the Institute for Complexity Science and Advanced Computing — runs a structured editorial panel for researchers publishing outside journals, and publishes on CiteStamp rails. Submission is free and goes through ORCID: icsacinstitute.org/submit.