yusuke1997/dblp-id-title huggingface dataset:
A New and Simple Approach to Chemical Complexity. Application to the Synthesis of Natural Products
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space
Transformer Performance for Chemical Reactions: Analysis of Different Predictive and Evaluation Scenarios
Hausdorff dimension as a quantification of local roughness of protein surfaces
Identification of Sumoylation Inhibitors Targeting a Predicted Pocket in Ubc9
Microcomputer software. II. Scientific and technical word processing on a personal computer: has the time come?
Validating and Understanding Ring Conformations Using Small Molecule Crystallographic Data
Characterization of the Bottlenecks and Pathways for Inhibitor Dissociation from [NiFe] Hydrogenase
Novel Canonical Coding Method for Representation of Three-Dimensional Structures
Deep-Learning vs Physics-Based Docking Tools for Future Coronavirus Pandemics
The Concept of the Individual Chemical for Reacting Berthollide Compounds: The Loss of Certainty
DrugScore RNA Knowledge-Based Scoring Function To Predict RNA-Ligand Interactions
Structure-Based Optimization of Carbendazim-Derived Tubulin Polymerization Inhibitors through Alchemical Free Energy Calculations
Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches
SDC Experiences wtih Large Data Bases
Spectral Moments of Phenylenes
Novel Hierarchical Classification and Visualization Method for Multiobjective Optimization of Drug Properties: Application to Structure-Activity Relationship Analysis of Cytochrome P450 Metabolism
Using Absolute and Relative Reasoning in the Prediction of the Potential Metabolism of Xenobiotics
Molecular Shape Diversity of Combinatorial Libraries: A Prerequisite for Broad Bioactivity
Ami Pro 3.0 for Windows for Chemists
GRAM: A True Null Model for Relative Binding Affinity Predictions
QM/MM Energy Decomposition Using the Interacting Quantum Atoms Approach
On Use of the Variable Connectivity Index 1f in QSAR: Toxicity of Aliphatic Ethers
On the Value of Homology Models for Virtual Screening: Discovering hCXCR3 Antagonists by Pharmacophore-Based and Structure-Based Approaches
Chemical Substructure Search in SQL
Do Homologous Thermophilic-Mesophilic Proteins Exhibit Similar Structures and Dynamics at Optimal Growth Temperatures? A Molecular Dynamics Simulation Study
MMF-MCP: A Deep Transfer Learning Model Based on Multimodal Information Fusion for Molecular Feature Extraction and Carcinogenicity Prediction
QM/MM Molecular Modeling Reveals Mechanism Insights into Flavin Peroxide Formation in Bacterial Luciferase
Clade-Specific Influences of Glycans on the Interactions between HIV-1 Envelope and Broadly Neutralizing Antibodies
Multimodal Fusion-Based Lightweight Model for Enhanced Generalization in Drug-Target Interaction Prediction
Comparison of 2D Fingerprint Types and Hierarchy Level Selection Methods for Structural Grouping Using Ward's Clustering
CapsEnhancer: An Effective Computational Framework for Identifying Enhancers Based on Chaos Game Representation and Capsule Network
Interactions between Curcumin Derivatives and Amyloid-β Fibrils: Insights from Molecular Dynamics Simulations
Enumerating Intramolecular Charge Transfer in Conjugated Organic Compounds
General and Class Specific Models for Prediction of Soil Sorption Using Various Physicochemical Descriptors
Topological Organic Chemistry. 11. Graph Theory and Reciprocal Schultz-Type Molecular Topological Indices of Alkanes and Cycloalkanes
Profile-QSAR: A Novel meta -QSAR Method that Combines Activities across the Kinase Family To Accurately Predict Affinity, Selectivity, and Cellular Activity
Molecular Modeling from Virtual Tools to Real Problems . Edited by Thomas F. Kumosinski and Michael N. Liebman. ACS Symposium Series 576, American Chemical Society: Washington, DC, 1994, 516 pp, ISBN 0-8412-3042-0
Understanding Ring Puckering in Small Molecules and Cyclic Peptides
PEARS: A Web Tool for Fitting Time-Resolved Photoluminescence Decays of Perovskite Materials
SVM-Based Feature Selection for Characterization of Focused Compound Collections
Cross-Modal Interaction-Aware Progressive Fusion Network for Drug-Target Interaction Prediction
Predicting the Magnitude of σ-Holes Using VmaxPred, a Fast and Efficient Tool Supporting the Application of Halogen Bonds in Drug Discovery
Atomic Structure-Free Representation of Active Motifs for Expedited Catalyst Discovery
Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease - Inhibitor N3 Complex (PDB ID: 6LU7)
pICalculax: Improved Prediction of Isoelectric Point for Modified Peptides
Determination of Ligand Binding Modes in Hydrated Viral Ion Channels to Foster Drug Design and Repositioning
Membrane Mixer: A Toolkit for Efficient Shuffling of Lipids in Heterogeneous Biological Membranes
Predicting Resistance to Small Molecule Kinase Inhibitors
Two Model System of the α 1A -Adrenoceptor Docked with Selected Ligands
Maximum Likelihood Calibration of the UNRES Force Field for Simulation of Protein Structure and Dynamics
De Novo Molecule Design by Translating from Reduced Graphs to SMILES
Anatomy of Base Pairing in DNA by Interacting Quantum Atoms
Discovery of New SIRT2 Inhibitors by Utilizing a Consensus Docking/Scoring Strategy and Structure-Activity Relationship Analysis
Model Selection Based on Structural Similarity-Method Description and Application to Water Solubility Prediction
Experimental-Like Affinity Constants and Enantioselectivity Estimates from Flexible Docking
CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations and Its Application
A Small Step Toward Generalizability: Training a Machine Learning Scoring Function for Structure-Based Virtual Screening
Mining Insights on Metal-Organic Framework Synthesis from Scientific Literature Texts
Crystallography and QM/MM Simulations Identify Preferential Binding of Hydrolyzed Carbapenem and Penem Antibiotics to the L1 Metallo-β-Lactamase in the Imine Form
Computer-assisted knowledge acquisition system for synthesis planning
Prediction of Compound Potency Changes in Matched Molecular Pairs Using Support Vector Regression
Predicting Penetration Across the Blood-Brain Barrier from Simple Descriptors and Fragmentation Schemes
Conformational Search for the Building Block of Proteins Based on the Gradient Gravitational Search Algorithm (ConfGGS) Using Force Fields: CHARMM, AMBER, and OPLS-AA
Optimal Drug Cocktail Design: Methods for Targeting Molecular Ensembles and Insights from Theoretical Model Systems
Shape Group Analysis of Molecular Similarity: Shape Similarity of Six-Membered Aromatic Ring Systems
Investigation of the Iron(II) Release Mechanism of Human H-Ferritin as a Function of pH
Uncovering the Dominant Motion Modes of Allosteric Regulation Improves Allosteric Site Prediction
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
CANDOCK: Chemical Atomic Network-Based Hierarchical Flexible Docking Algorithm Using Generalized Statistical Potentials
List operations on chemical graphs. 2. Combining basic list operations
Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening
Indirect Readout in Protein-Peptide Recognition: A Different Story from Classical Biomolecular Recognition
Computer translation of IUPAC systematic organic chemical nomenclature. 4. Concise connection tables to structure diagrams
Homology Modeling of a Human Glycine Alpha 1 Receptor Reveals a Plausible Anesthetic Binding Site
Elucidating a Key Component of Cancer Metastasis: CXCL12 (SDF-1α) Binding to CXCR4
Two-Step Covalent Docking with Attracting Cavities
Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery
Converging a Knowledge-Based Scoring Function: DrugScore2018
Chirality of Toroidal Molecular Graphs
Impact of Protonation Sites on Collision-Induced Dissociation-MS/MS Using CIDMD Quantum Chemistry Modeling
Quantitative Structure-Based Design: Formalism and Application of Receptor-Dependent RD-4D-QSAR Analysis to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase
sc-PDB-Frag: A Database of Protein-Ligand Interaction Patterns for Bioisosteric Replacements
Structure-Directed Pan-Specific T-Cell Receptor-Peptide-Major Histocompatibility Complex Interaction Prediction
Neural network studies, 1. Comparison of overfitting and overtraining
Relationship between Hot Spot Residues and Ligand Binding Hot Spots in Protein-Protein Interfaces
Chemical Markup, XML, and the World-Wide Web. 3. Toward a Signed Semantic Chemical Web of Trust
INFERCNMR: A 13 C NMR Interpretive Library Search System
Computer as a versatile research assistant
Thermodynamics-Based Molecular Modeling of α-Helices in Membranes and Micelles
Fully Automated Molecular Mechanics Based Induced Fit Protein-Ligand Docking Method
Definition of New Pharmacophores for Nonpeptide Antagonists of Human Urotensin-II. Comparison with the 3D-structure of Human Urotensin-II and URP
On Numerical Characterization of Cyclicity
Rapid subgraph search using parallelism
List operations on chemical graphs. 4. Using edge models for prediction of retention index data
A Potential Route of Capsaicin to Its Binding Site in the TRPV1 Ion Channel
Discovery of Natural Products Targeting NQO1 via an Approach Combining Network-Based Inference and Identification of Privileged Substructures
Multi-Instance Learning Approach to the Modeling of Enantioselectivity of Conformationally Flexible Organic Catalysts
Topological Similarity Search in Large Combinatorial Fragment Spaces
Prediction of Homology Model Quality with Multivariate Regression
Development of Quantitative Structure-Activity Relationships and Classification Models for Anticonvulsant Activity of Hydantoin Analogues
A computer-aided instruction module on polymers
Synergistic Allosteric Mechanism of Fructose-1, 6-bisphosphate and Serine for Pyruvate Kinase M2 via Dynamics Fluctuation Network Analysis
A Comprehensive Audio Course on the Use of the Chemical Literature
Davis Computational Spectroscopy Workflow - From Structure to Spectra
Metric Validation and the Receptor-Relevant Subspace Concept
Learning Association Characteristics by Dynamic Hypergraph and Gated Convolution Enhanced Pairwise Attributes for Prediction of Disease-Related lncRNAs
Comparative Evaluation of Chemical and Environmental Online and CD-ROM Databases
Tautomer Preference in PDB Complexes and its Impact on Structure-Based Drug Discovery
Multimodal Representation Learning via Graph Isomorphism Network for Toxicity Multitask Learning
Gmx_qk: An Automated Protein/Protein-Ligand Complex Simulation Workflow Bridged to MM/PBSA, Based on Gromacs and Zenity-Dependent GUI for Beginners in MD Simulation Study
QSPR Treatment of Solvent Scales
A Systematic Organization of Synthetic Reactions
Ice Phase Classification Made Easy with Score-Based Denoising
p K a Matching Enables Quantum Proton Delocalization in Acid-1-Methylimidazole Binary Mixtures
Relating Anatomical Therapeutic Indications by the Ensemble Similarity of Drug Sets
Generative Deep Learning for de Novo Drug Design─A Chemical Space Odyssey
Development of Novel Methods for QSAR Modeling by Machine Learning Repeatedly: A Case Study on Drug Distribution to Each Tissue
Chemistry on the Internet: The Library on Your Computer
Classification and Regression Trees-Studies of HIV Reverse Transcriptase Inhibitors
Simple Lattice Simulation of Chiral Discrimination in Monolayers
Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics
On using the adjacency matrix power method for perception of symmetry and for isomorphism testing of highly intricate graphs
SemanticEye: A Semantic Web Application to Rationalize and Enhance Chemical Electronic Publishing
Computational in Vitro Toxicology Uncovers Chemical Structures Impairing Mitochondrial Membrane Potential
Counting Clusters Using R -NN Curves
Object-Oriented Programming Applied to Laboratory Automation. 3.The Standard Robot Interface Protocol for the Analytical Director
Mining the NCI Anticancer Drug Discovery Databases: Genetic Function Approximation for the QSAR Study of Anticancer Ellipticine Analogues
Tenth Spectral Moment for Molecular Graphs of Phenylenes
Chemical Descriptors with Distinct Levels of Information Content and Varying Sensitivity to Differences between Selected Compound Databases Identified by SE-DSE Analysis
JCIM Special Issue on Generative Models for Molecular Design
A Hybrid OPES-eABF Framework for Efficient Exploration and Data-Driven Collective Variable Discovery in Complex Free-Energy Landscapes
Assessing the Performance of Mixed Strategies To Combine Lipophilic Molecular Similarity and Docking in Virtual Screening
Bibliometric study of the application of computers in synthetic organic, physical, inorganic, and analytical chemistry literature abstracted by Chemical Abstracts in 1986
Molecular Topology, 15. 3D Distance Matrixes and Related Topological Indices
Cost-Efficient Domain-Adaptive Pretraining of Language Models for Optoelectronics Applications
Energetics of Expanded PAM Readability by Engineered Cas9-NG
4D-Fingerprints, Universal QSAR and QSPR Descriptors
Utilizing Experimental Data for Reducing Ensemble Size in Flexible-Protein Docking
Using real numbers as vertex invariants for third-generation topological indexes
Structure-Based Identification of Organoruthenium Compounds as Nanomolar Antagonists of Cannabinoid Receptors
QCforever: A Quantum Chemistry Wrapper for Everyone to Use in Black-Box Optimization
Deep Learning vs Classical Methods in Potency and ADME Prediction: Insights from a Computational Blind Challenge
Numerical Errors in Minimization Based Binding Energy Calculations
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics
A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test
Conformational Dynamics of hAgo2 Silencing: Decoding Functional Divergence across Human Argonaute Paralogs
Aqueous Solubility Prediction Based on Weighted Atom Type Counts and Solvent Accessible Surface Areas
Approaching Experimental Ionization Energies of Atoms. An Extension to 3d Electrons
Tilted State Population of Antimicrobial Peptide PGLa Is Coupled to the Transmembrane Potential
Numbering of interior atoms in fused ring systems
Using chemical bonds to analyze data retrieved from the inorganic crystal structure database
Biologically Relevant Chemical Space Navigator: From Patent and Structure-Activity Relationship Analysis to Library Acquisition and Design
Glypred: Lysine Glycation Site Prediction via CCU-LightGBM-BiLSTM Framework with Multi-Head Attention Mechanism
Fine Structural Tuning of Thieno[3, 2-b] Pyrrole Donor for Designing Banana-Shaped Semiconductors Relevant to Organic Field Effect Transistors
Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments
Molecular Modeling Investigation of the Interaction between Humicola insolens Cutinase and SDS Surfactant Suggests a Mechanism for Enzyme Inactivation
CoDockPP: A Multistage Approach for Global and Site-Specific Protein-Protein Docking
Molecular Design Using the Minireceptor Concept
Conformational Preferences of Modified Uridines: Comparison of AMBER Derived Force Fields
PyRod: Tracing Water Molecules in Molecular Dynamics Simulations
Application of Binding Free Energy Calculations to Prediction of Binding Modes and Affinities of MDM2 and MDMX Inhibitors
The Effects of p-Azidophenylalanine Incorporation on Protein Structure and Stability
LigMatch: A Multiple Structure-Based Ligand Matching Method for 3D Virtual Screening
Molecular Interaction Fields Describing Halogen Bond Formable Areas on Protein Surfaces
Computational Model To Predict the Fraction of Unbound Drug in the Brain
Band Gap and Reorganization Energy Prediction of Conducting Polymers by the Integration of Machine Learning and Density Functional Theory
ReduMixDTI: Prediction of Drug-Target Interaction with Feature Redundancy Reduction and Interpretable Attention Mechanism
BioFusionDTI: Assimilating Graph and Sequence Modalities for Generalizable Drug-Target Interaction Prediction
NNScore 2.0: A Neural-Network Receptor-Ligand Scoring Function
Exploring Ligand Stability in Protein Crystal Structures Using Binding Pose Metadynamics
Plane of Best Fit: A Novel Method to Characterize the Three-Dimensionality of Molecules
A Simplified Carbohydrate Nomenclature
Comparative Molecular Surface Analysis (CoMSA) for Modeling Dye-Fiber Affinities of the Azo and Anthraquinone Dyes
Predicting the Sites and Energies of Noncovalent Intermolecular Interactions Using Local Properties
Redundancy Analysis to Reduce the High-Dimensional Near-Infrared Spectral Information to Improve the Authentication of Olive Oil
Symantec Norton AntiVirus 5.0 for Windows
MasterMSM: A Package for Constructing Master Equation Models of Molecular Dynamics
MSFCL: Drug Combination Risk Level Prediction Based on Multi-Source Feature Fusion and Contrastive Learning
Medicinal and Biological Chemistry (MBC) Library: An Efficient Source of New Hits
Pharmacophore Modeling, Docking Studies, and Synthesis of Novel Dipeptide Proteasome Inhibitors Containing Boron Atoms
Computational Prediction and Analysis for Tyrosine Post-Translational Modifications via Elastic Net
CAS Common Chemistry in 2021: Expanding Access to Trusted Chemical Information for the Scientific Community
Donepezil Inhibits Acetylcholinesterase via Multiple Binding Modes at Room Temperature
Predicting the Binding Mode of Known NCp7 Inhibitors To Facilitate the Design of Novel Modulators
EncoderMap III: A Dimensionality Reduction Package for Feature Exploration in Molecular Simulations
Mechanistic Disruption of the TREM2-DAP12 Transmembrane Complex by Alzheimer's Disease Mutations: A Multiscale Simulation Study
Evaluation of the screening stages of the Sheffield Research Project on Computer Storage and Retrieval of Generic Chemical Structures in Patents
Molecular Property eXplorer: A Novel Approach to Visualizing SAR Using Tree-Maps and Heatmaps
Learning Atomic Interactions through Solvation Free Energy Prediction Using Graph Neural Networks
QSAR of Chemical Polarizability and Nerve Toxicity. 2
Early Career Perspectives from Large Pharma, Software, and Start-up Companies
Foreign Language Translation of Chemical Nomenclature by Computer
Essential Considerations for Free Energy Calculations of RNA-Small Molecule Complexes: Lessons from the Theophylline-Binding RNA Aptamer
Ligand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic Maps
New Topological Index and Prediction of Phase Transfer Energy for Protonated Amines and Tetraalkylammonium Ions
Large-Scale Modeling of Multispecies Acute Toxicity End Points Using Consensus of Multitask Deep Learning Methods
Role of Cre Dynamics in Autoinhibition and Priming
Molecular Optimization Based on a Monte Carlo Tree Search and Multiobjective Genetic Algorithm
Insight into the Interaction Mechanism of Nicotine, NNK, and NNN with Cytochrome P450 2A13 Based on Molecular Dynamics Simulation
Evaluation of Similarity Measures for Searching the Dictionary of Natural Products Database
Docking Studies on DNA-Ligand Interactions: Building and Application of a Protocol To Identify the Binding Mode
Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection
A Simple Way to Incorporate Target Structural Information in Molecular Generative Models
Conformational Sampling with Stochastic Proximity Embedding and Self-Organizing Superimposition: Establishing Reasonable Parameters for Their Practical Use
Enhancing Multi-species Liver Microsomal Stability Prediction through Artificial Intelligence
Multiple Flexible Alignment with SEAL: A Study of Molecules Acting on the Colchicine Binding Site
Lead Hopping Using SVM and 3D Pharmacophore Fingerprints
HPPD: Ligand- and Target-Based Virtual Screening on a Herbicide Target
Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight through Metadynamics and Essential Dynamics
Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules
ADME Evaluation in Drug Discovery. 2. Prediction of Partition Coefficient by Atom-Additive Approach Based on Atom-Weighted Solvent Accessible Surface Areas [J. Chem. Inf. Comput. Sci. 1058-1067(2003)]
Bibliometrics of Alkaloid Chemistry Research in India
Doing a Good Turn: The Use of Quaternions for Rotation in Molecular Docking
Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors
Local versus Global (i.e. Atomic versus Molecular) Numerical Modeling of Molecular Graphs
Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules
Using Machine Learning To Predict Partition Coefficient (Log P ) and Distribution Coefficient (Log D ) with Molecular Descriptors and Liquid Chromatography Retention Time
Time-Averaged Distributions of Solute and Solvent Motions: Exploring Proton Wires of GFP and PfM2DH
PRosettaC: Rosetta Based Modeling of PROTAC Mediated Ternary Complexes
Insights into Allosteric Inhibition of the AcrB Efflux Pump: Role of Distinct Binding Pockets, Protomer Preferences, and Crosstalk Disruption
A Large Descriptor Set and a Probabilistic Kernel-Based Classifier Significantly Improve Druglikeness Classification
UNIQUE: A Framework for Uncertainty Quantification Benchmarking
Properties of Reaction Graphs for XeF6
Molecular Dynamics Simulation of Cyclooxygenase-2 Complexes with Indomethacin closo-Carborane Analogs
The Role of Electrostatics and Folding Kinetics on the Thermostability of Homologous Cold Shock Proteins
Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: A Way toward Selective Promiscuity by Design?
The Curious Case of A31P, a Topology-Switching Mutant of the Repressor of Primer Protein: A Molecular Dynamics Study of Its Folding and Misfolding
Investigation of Carbocationic Rearrangements by the ICAR Program
Simple and fast search system for closely related proteins
Systematic Approach to Parametrization of Disaccharides for the Martini 3 Coarse-Grained Force Field
Accurate Partitioning of Compounds Belonging to Diverse Activity Classes
Information Entropy of Fullerenes
Predicting Positions of Bridging Water Molecules in Nucleic Acid-Ligand Complexes
STarFish: A Stacked Ensemble Target Fishing Approach and its Application to Natural Products
Optimal HTS Fingerprint Definitions by Using a Desirability Function and a Genetic Algorithm
SitePrint: Three-Dimensional Pharmacophore Descriptors Derived from Protein Binding Sites for Family Based Active Site Analysis, Classification, and Drug Design
Insights into the Effect of Lowe Syndrome-Causing Mutation p.Asn591Lys of OCRL-1 through Protein-Protein Interaction Networks and Molecular Dynamics Simulations
Comparative Evaluation of Facts. The Significance of the Gmelin Handbook in Modern Science Documentation
Deep Learning-Driven Discovery of Novel Antimicrobial Peptides from Large-Scale Protist Genomes and Experimental Characterization
Present status of inorganic chemical nomenclature
The Effects of N-Linked Glycosylation on SLC6 Transporters
Structure-Based Virtual Screening with Supervised Consensus Scoring: Evaluation of Pose Prediction and Enrichment Factors
Comment on "Isomorphism, Automorphism Partitioning, and Canonical Labeling Can Be Solved in Polynomial-Time for Molecular Graphs"
Producing 13C NMR, Infrared Absorption, and Electron Ionization Mass Spectrometric Data Models of the Monodechlorination of Chlorobenzenes, Chlorophenols, and Chloroanilines
De Novo Generation of Chemical Structures of Inhibitor and Activator Candidates for Therapeutic Target Proteins by a Transformer-Based Variational Autoencoder and Bayesian Optimization
Classification of synthetic pathways in organic chemistry
Predicting Regioselectivity and Lability of Cytochrome P450 Metabolism Using Quantum Mechanical Simulations
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