yusuke1997/dblp-id-title huggingface dataset:
Ligand Pathways in Nuclear Receptors
Catalytic Mechanism of Pyridoxal 5′-Phosphate-Dependent Aminodeoxychorismate Lyase: A Computational QM/MM Study
Interaction Analysis of the Spike Protein of Delta and Omicron Variants of SARS-CoV-2 with hACE2 and Eight Monoclonal Antibodies Using the Fragment Molecular Orbital Method
Pentaheptite Modifications of the Graphite Sheet
Variable Selection and Interpretation in Structure-Affinity Correlation Modeling of Estrogen Receptor Binders
Status of Computers and the Information Industry and Potential Future Trends
Electronic Structure of Some Adenosine Receptor Antagonists. VQSAR Investigation
Systematic Investigation of Error Distribution in Machine Learning Algorithms Applied to the Quantum-Chemistry QM9 Data Set Using the Bias and Variance Decomposition
Identifying Structure-Property Relationships through SMILES Syntax Analysis with Self-Attention Mechanism
Microsoft Office97
Radial Clustergrams: Visualizing the Aggregate Properties of Hierarchical Clusters
Preserving the Integrity of Empirical Force Fields
Molecular Dynamics Simulations of the Aptamer Domain of Guanidinium Ion Binding Riboswitch ykkC-III: Structural Insights into the Discrimination of Cognate and Alternate Ligands
Improving Sequence-Based Prediction of Protein-Peptide Binding Residues by Introducing Intrinsic Disorder and a Consensus Method
Fast Assignment of Accurate Partial Atomic Charges: An Electronegativity Equalization Method that Accounts for Alternate Resonance Forms
Computational Study of the Fe(II) and α-Ketoglutarate-Dependent Aryloxyalkanoate Dioxygenase (AAD-1) in the Degradation of the Herbicide 2,4-Dichlorophenoxyacetic Acid
Prediction of Sites of Metabolism of CYP3A4 Substrates Utilizing Docking-Derived Geometric Features
Adding Value to Crystallographically-Derived Knowledge Bases
Folding Free-Energy Landscape of α-Synuclein (35-97) Via Replica Exchange Molecular Dynamics
Modeling the Effect of Hydrophobicity on the Passive Permeation of Solutes across a Bacterial Model Membrane
QSAR Models Using a Large Diverse Set of Estrogens
Short-Range Imbalances in the AMBER Lennard-Jones Potential for (Deoxy)Ribose···Nucleobase Lone-Pair···π Contacts in Nucleic Acids
Computational Chemistry: A Rising Tide of Women
Deorphanizing Peptides Using Structure Prediction
Strong Enrichment of Aromatic and Sulfur-Containing Residues in Ligand-Protein Binding Sites
EMCSS: A New Method for Maximal Common Substructure Search
Ab Initio Prediction of 3-D Conformations for Protein Long Loops with High Accuracy and Applications to Antibody CDRH3 Modeling
In Silico Mutagenesis and Docking Studies of Pseudomonas aeruginosa PA-IIL Lectin Predicting Binding Modes and Energies
Identification of Highest-Affinity Binding Sites of Yeast Transcription Factor Families
Decoding Allostery: How Interactions Lock S100B Conformations and What K55A Mutation Teaches Us
Program Package for the Calculation of Origin-Independent Electron Current Density and Derived Magnetic Properties in Molecular Systems
CoNTub: An Algorithm for Connecting Two Arbitrary Carbon Nanotubes
Protein Segments with Conformationally Restricted Amino Acids Can Control Supramolecular Organization at the Nanoscale
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
A Cooperative Mechanism of Clotrimazoles in P450 Revealed by the Dissociation Picture of Clotrimazole from P450
Machine Learning Meets with Metal Organic Frameworks for Gas Storage and Separation
Computational Modeling of Ion Transport in Bulk and through a Nanopore Using the Drude Polarizable Force Field
ReverseScreen3D: A Structure-Based Ligand Matching Method To Identify Protein Targets
Computer-Aided Discovery of Aromatic l-α-Amino Acids as Agonists of the Orphan G Protein-Coupled Receptor GPR139
5-HT2 Receptor Subfamily and the Halogen Bond Promise
Rapid Estimation of Relative Protein-Ligand Binding Affinities Using a High-Throughput Version of MM-PBSA
Numerical Kekulé Structures of Fullerenes and Partitioning of π-Electrons to Pentagonal and Hexagonal Rings
Understanding Structure-Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations
Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters
Structure Determination of Challenging Protein-Peptide Complexes Combining NMR Chemical Shift Data and Molecular Dynamics Simulations
Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition
Assembly and Analysis of Cell-Scale Membrane Envelopes
A Hybrid Structure-Based Machine Learning Approach for Predicting Kinase Inhibition by Small Molecules
Free Energy Calculations on the Binding of Colchicine and Its Derivatives with the α/β-Tubulin Isoforms
Topological organic chemistry. 4. Graph theory, matrix permanents, and topological indices of alkanes
Bacterial Carbohydrate Structure Database 3: Principles and Realization
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity Predictions
Application of recurrent neural networks in chemistry. Prediction and classification of carbon-13 NMR chemical shifts in a series of monosubstituted benzenes
Comparing 3D Pharmacophore Triplets and 2D Fingerprints for Selecting Diverse Compound Subsets
Generation and Display of Activity-Weighted Chemical Hyperstructures
Incorporation of Ligand Charge and Metal Oxidation State Considerations into the Computational Solvent Removal and Activation of Experimental Crystal Structures Preceding Molecular Simulation
Estimating Lipophilicity Using the GB/SA Continuum Solvation Model: A Direct Method for Computing Partition Coefficients
Using the Wiswesser line notation (WLN) for online, interactive searching of chemical structures
Binding Affinity Prediction for Protein-Ligand Complexes Based on β Contacts and B Factor
Virtual Fragment Screening: Discovery of Histamine H 3 Receptor Ligands Using Ligand-Based and Protein-Based Molecular Fingerprints
In Silico Design of Novel RGS2-G alpha-q Interaction Inhibitors with Anticancer Activity
Exploration of SARS-CoV-2 3CLpro Inhibitors by Virtual Screening Methods, FRET Detection, and CPE Assay
Efficient Computational Framework for Target-Specific Active Peptide Discovery: A Case Study on IL-17C Targeting Cyclic Peptides
Fullerene Data Mining Using Bibliometrics and Database Tomography
AccuModel vl.1 for Windows 95
Exploring the Effectiveness of Three-Dimensional Molecular Representations in Caco-2 Permeability Prediction
Comparison of 2 D Similarity and 3 D Superposition. Application to Searching a Conformational Drug Database
De Novo Design of Multiple Microplastic-Binding Peptides with a Protein Language Model-Guided Generative Adversarial Network
Exploring the Alternative Conformation of a Known Protein Structure Based on Contact Map Prediction
Classification of Some Active HIV-1 Protease Inhibitors and Their Inactive Analogues Using Some Uncorrelated Three-Dimensional Molecular Descriptors and a Fuzzy c-Means Algorithm
SEVI Inhibits Aβ Amyloid Aggregation by Capping the β-Sheet Elongation Edges
Use of Ring Assemblies in Ring Perception Algorithm
In Silico Carborane Docking to Proteins and Potential Drug Targets
xPyder: A PyMOL Plugin To Analyze Coupled Residues and Their Networks in Protein Structures
Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set
Role of Solvation in Drug Design as Revealed by the Statistical Mechanics Integral Equation Theory of Liquids
Machine Learning Strategies When Transitioning between Biological Assays
Improving Anticancer Drug Selection and Prioritization via Neural Learning to Rank
Regression-Based Active Learning for Accessible Acceleration of Ultra-Large Library Docking
Interpretation of QSAR Models by Coloring Atoms According to Changes in Predicted Activity: How Robust Is It?
Inorganic chemical knowledge representation using dynamic data structures
Atom Types Independent Molecular Mechanics Method for Predicting the Conformational Energy of Small Molecules
Dissemination of Chemical Information in the USSR
Investigation of Crystal Structures in Structure-Based Virtual Screening for Protein Kinase Inhibitors
Electronic publishing and document delivery of German patent information
Ligand Aligning Method for Molecular Docking: Alignment of Property-Weighted Vectors
Leveraging Language Model, Crystal Structure Prediction and First-Principles Calculation for Material Design
Misunderstandings Regarding Sampling and the Role of Statistics in AI
Prediction of Linear Cationic Antimicrobial Peptides Based on Characteristics Responsible for Their Interaction with the Membranes
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier
Targeting Histidine Side Chains in Molecular Design through Nitrogen-Halogen Bonds
Prediction of Aquatic Toxicity Mode of Action Using Linear Discriminant and Random Forest Models
Best Practices of Using AI-Based Models in Crystallography and Their Impact in Structural Biology
Fast Cryo-EM Image Alignment Algorithm Using Power Spectrum Features
OmniPage Pro 9.0 for Windows
Description of organic reactions based on imaginary transition structures. 7. Classification and enumeration of two-string reactions with two or more common nodes
Chirality Measures of α-Amino Acids
Quantifying Acyl Chain Interdigitation in Simulated Bilayers via Direct Transbilayer Interactions
Ligand-Dependent Modulation of the Dynamics of Intracellular Loops Dictates Functional Selectivity of 5-HT 2A R
Synergistic Use of Compound Properties and Docking Scores in Neural Network Modeling of CYP2D6 Binding: Predicting Affinity and Conformational Sampling
The Ecstasy and Agony of Assay Interference Compounds
Molecular Mechanisms Underlying the Loop-Closing Dynamics of β-1,4 Galactosyltransferase 1
Chemical Abstracts Service Chemical Registry System. 13. Enhanced handling of stereochemistry
From Homology Models to a Set of Predictive Binding Pockets-a 5-HT 1A Receptor Case Study
Chemical Data: An Essential Tool in the Regulation of Drugs
On Finding Nonisomorphic Connected Subgraphs and Distinct Molecular Substructures [J. Chem. Inf. Comput. Sci. 41, 314-320 (2001)]
A General Treatment of Solubility 4. Description and Analysis of a PCA Model for Ostwald Solubility Coefficients
Comparative Molecular Field Analysis of Heterocyclic Monoazo Dye-Fiber Affinities
A High Dimensional QSAR Study on the Aldose Reductase Inhibitory Activity of Some Flavones: Topological Descriptors in Modeling the Activity
An Intelligent Prediction Model for the Synthesis Conditions of Metal-Organic Frameworks Utilizing Artificial Neural Networks Enhanced by Genetic Algorithm Optimization
Evolutionary Dynamics and Functional Differences in Clinically Relevant Pen β-Lactamases from Burkholderia spp
Converging Interests: Chemoinformatics, History, and Bibliometrics
Reactive Docking: A Computational Method for High-Throughput Virtual Screenings of Reactive Species
Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures
Solvent-Inclusive ML/MM Simulations: Assessments of Structural, Dynamical, and Thermodynamic Accuracy
GRADE and X-GRADE: Unveiling Novel Protein-Ligand Interaction Fingerprints Based on GRAIL Scores
A Unified Peptide Generative Framework via a Weakly Order-Dependent Autoregressive Language Model and Lifelong Learning
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms
Influence of BII Backbone Substates on DNA Twist: A Unified View and Comparison of Simulation and Experiment for All 136 Distinct Tetranucleotide Sequences
The Chicago Guide to Your Career in Science. A Toolkit for Students and Postdocs
BEMM-GEN: A Toolkit for Generating a Biomolecular Environment-Mimicking Model for Molecular Dynamics Simulation
Topological Steric Effect Index and Its Application
Mapping the Interactions Among Class IIa Histone Deacetylases and Myocyte Enhancer Factor 2s
Chemical Species Ontology for Data Integration and Knowledge Discovery
Chemical Markup, XML, and the World Wide Web, 7. CMLSpect, an XML Vocabulary for Spectral Data
REACCS in the chemical development environment. 2. Structure and construction of proprietary databases
Virtual Fragment Docking by Glide: a Validation Study on 190 Protein-Fragment Complexes
Characterization of Heterocyclic Rings through Quantum Chemical Topology
The E-State as an Extended Free Valence
Interfacial Glucose to Regulate Hydrated Lipid Bilayer Properties: Influence of Concentrations
Interaction of Asn297-Linked Glycan Ligands with the Fc Fragment of the Immunoglobulin Class G1: A Molecular Dynamics Simulation Study
Membrane Switch Hypothesis. 1. Cell Density Influences Lateral Domain Structure of Tumor Cell Membranes
Support Vector Regression Scoring of Receptor-Ligand Complexes for Rank-Ordering and Virtual Screening of Chemical Libraries
Analysis of the Internal Representations Developed by Neural Networks for Structures Applied to Quantitative Structure-Activity Relationship Studies of Benzodiazepines
Fragmental Approach in QSPR
Supply of information on chemical reactions. An advanced, topology-based method
Stochastic versus Stepwise Strategies for Quantitative Structure-Activity Relationship GenerationHow Much Effort May the Mining for Successful QSAR Models Take?
Enhancing Activation Energy Predictions under Data Constraints Using Graph Neural Networks
UV-Resonance Raman Spectra of Systems in Complex Environments: A Multiscale Modeling Applied to Doxorubicin Intercalated into DNA
Force Field Benchmark of Amino Acids: I. Hydration and Diffusion in Different Water Models
Chirality of the Disulfide in the Prion Proteins
Virtual Screening and Experimental Testing of B1 Metallo-β-lactamase Inhibitors
Computer-managed automatic data retrieval and prognosis system for rate and equilibrium constants of organic reactions
Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening
X-ray Structure, Bioinformatics Analysis, and Substrate Specificity of a 6-Phospho-β-glucosidase Glycoside Hydrolase 1 Enzyme from Bacillus licheniformis
Identifying Compound-Target Associations by Combining Bioactivity Profile Similarity Search and Public Databases Mining
MetaTox: Web Application for Predicting Structure and Toxicity of Xenobiotics' Metabolites
Fluctuation-Dominated Ligand Binding in Molten Globule Protein
Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast
A Benchmark Set of Bioactive Molecules for Diversity Analysis of Compound Libraries and Combinatorial Chemical Spaces
Conformational Profile of a Proline-Arginine Hybrid
Approach to Estimation and Prediction for Normal Boiling Point (NBP) of Alkanes Based on a Novel Molecular Distance-Edge (MDE) Vector
Characterization of an Allosteric Pocket in Zika Virus NS2B-NS3 Protease
Fourier Spectral Deconvolution to Describe Behaviors of pH-Dependent Monomeric and Self-Associated Anthocyanin Species
Study of the Quantitative Structure-Mobility Relationship of Carboxylic Acids in Capillary Electrophoresis Based on Support Vector Machines
Limits of classification. 2. Comment on Lawson and Jurs
Structure-Activity Relationship of Ciprofloxacin towards S-Spike Protein of SARS-CoV-2: Synthesis and In-Silico Evaluation
Fragment-Based Computational Method for Designing GPCR Ligands
Indicators for Atoms Included in Cycles
Molecular Dynamics Fingerprints (MDFP): Machine Learning from MD Data To Predict Free-Energy Differences
Descriptor Data Bank (DDB): A Cloud Platform for Multiperspective Modeling of Protein-Ligand Interactions
On the Dependence of a Characterization of Proteomics Maps on the Number of Protein Spots Considered
MLCV: Bridging Machine-Learning-Based Dimensionality Reduction and Free-Energy Calculation
Viral RNA Replication Suppression of SARS-CoV-2: Atomistic Insights into Inhibition Mechanisms of RdRp Machinery by ddhCTP
Data Quality in the Human and Environmental Health Sciences: Using Statistical Confidence Scoring to Improve QSAR/QSPR Modeling
PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening Method That Is Tolerant to Target and Ligand Structure Variation
Comment on "Response to the Comment on Exhaustive Generation of Organic Isomers. 5. Unsaturated Optical and Geometrical Stereoisomers and a New CIP Subrule"
Prediction of Umami Peptides Based on a Large Language Model of Proteins
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials
Structure-Based Energetics of Stop Codon Recognition by Eukaryotic Release Factor
Combined Receptor and Ligand-Based Approach to the Universal Pharmacophore Model Development for Studies of Drug Blockade to the hERG1 Pore Domain
Computer-Aided Structure-Based Design of Multitarget Leads for Alzheimer's Disease
BEAR: A Novel Virtual Screening Method Based on Large-Scale Bioactivity Data
Automatic Extraction of Analytical Chemical Information. System Description, Inventory of Tasks and Problems, and Preliminary Results
Translocation Processes of Pt(II)-Based Drugs through Human Breast Cancer Cell Membrane: In Silico Experiments
Mixtures Recomposition by Neural Nets: A Multidisciplinary Overview
Binding Site Similarity Analysis for the Functional Classification of the Protein Kinase Family
George Vladutz, 1928-1990
FakeRotLib: Expedient Noncanonical Amino Acid Parametrization in Rosetta
Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences
Novel Dimeric hHv1 Model and Structural Bioinformatic Analysis Reveal an ATP-Binding Site Resulting in a Channel Activating Effect
Mechanism of Calcium Permeation in a Glutamate Receptor Ion Channel
Role of Molecular Interactions and Protein Rearrangement in the Dissociation Kinetics of p38α MAP Kinase Type-I/II/III Inhibitors
Tertiary Element Interaction in HIV-1 TAR
Book Review of Molecular Descriptors for Chemoinformatics - Second, Revised and Enlarged Edition (Volume I: Alphabetical Listing; Volume II: Appendices, Bibliography)
New Method for Constructing Isospectral Graphs
On the Use of Neural Network Ensembles in QSAR and QSPR
Correspondence - "Automatic Abstracting Research at CAS" - response to letter
Generation of Descriptors from Molecular Structures
Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years
Docking Studies on DNA Intercalators
An Efficient in Silico Screening Method Based on the Protein-Compound Affinity Matrix and Its Application to the Design of a Focused Library for Cytochrome P450 (CYP) Ligands
Quantitative Prediction of Hemolytic Toxicity for Small Molecules and Their Potential Hemolytic Fragments by Machine Learning and Recursive Fragmentation Methods
Data Retrieval by Text Searching
Inhibition of β-Amyloid Channels with a Drug Candidate wgx-50 Revealed by Molecular Dynamics Simulations
MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation, Synthesis, and Biological Evaluation
Performance Evaluation of 2D Fingerprint and 3D Shape Similarity Methods in Virtual Screening
In Silico Insights: QSAR Modeling of TBK1 Kinase Inhibitors for Enhanced Drug Discovery
Visualizing Generic Reaction Patterns
Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide
Comparison of Markush structure databases
Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis
Automated Determination of the Molecular Substructure from Nuclear Magnetic Resonance Spectra Using Neural Networks
Searching for Closely Related Ligands with Different Mechanisms of Action Using Machine Learning and Mapping Algorithms
Predicting Collision-Induced-Dissociation Tandem Mass Spectra (CID-MS/MS) Using Ab Initio Molecular Dynamics
Understanding False Positives in Reporter Gene Assays: in Silico Chemogenomics Approaches To Prioritize Cell-Based HTS Data
LEADS-FRAG: A Benchmark Data Set for Assessment of Fragment Docking Performance
General Method for the Computation of Matching Polynomials of Graphs
Modeling anti- Trypanosoma cruzi Activity of N -Oxide Containing Heterocycles
A Computerized Current Awareness System for Journal Literature
Predicting Order and Disorder for β-Peptide Foldamers in Water
VChemLab: A Virtual Chemistry Laboratory. The Storage, Retrieval, and Display of Chemical Information Using Standard Internet Tools
Identify Survived Key Features and Relevant Mechanisms for Designing High-Entropy Carbides via AI or Machine Learning
QSAR Models for the Human H + /Peptide Symporter, hPEPT1: Affinity Prediction Using Alignment-Independent Descriptors
Molecular Modeling of Potential Anticancer Agents from African Medicinal Plants
An Integrated in Silico Analysis of Drug-Binding to Human Serum Albumin
Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder
Binding Interaction Analysis of the Active Site and Its Inhibitors for Neuraminidase (N1 Subtype) of Human Influenza Virus by the Integration of Molecular Docking, FMO Calculation and 3D-QSAR CoMFA Modeling
Theoretical Study of Radical and Neutral Intermediates of Artemisinin Decomposition
Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery
Dynamics of 5R-Tg Base Flipping in DNA Duplexes Based on Simulations─Agreement with Experiments and Beyond
Structurally Conserved Binding Sites of Hemagglutinin as Targets for Influenza Drug and Vaccine Development
Multitemplate Alignment Method for the Development of a Reliable 3D-QSAR Model for the Analysis of MMP3 Inhibitors
Macrocycle Conformational Sampling with MacroModel
MetalTrans: A Biological Language Model-Based Approach for Predicting Disease-Associated Mutations in Protein Metal-Binding Sites
DSDPFlex: Flexible-Receptor Docking with GPU Acceleration
Quantum Chemical and Biological Insights into Redox Activity of Metallacarborane Complexes in Cancer Cells
The ACS Style Guide, Third Edition: Effective Communication of Scientific Information Edited by Anne M. Coghill and Lorrin R. Garson. American Chemical Society and Oxford University Press: Washington, DC and Oxford, U.K, 2006. XIV + 430 pp. ISBN 0-8412-3999-1. Hardcover. $59.50
Improving the Scoring of Protein-Ligand Binding Affinity by Including the Effects of Structural Water and Electronic Polarization
NanoCrystal: A Web-Based Crystallographic Tool for the Construction of Nanoparticles Based on Their Crystal Habit
Identification of Optimal Ligand Growth Vectors Using an Alchemical Free-Energy Method
Unlocking Precision Docking for Metalloproteins
All-Atom Membrane Builder via Multiscale Simulation
Exploration of a Large Virtual Chemical Space: Identification of Potent Inhibitors of Lactate Dehydrogenase-A against Pancreatic Cancer
Partial Charge Calculation Method Affects CoMFA QSAR Prediction Accuracy
Theoretical Investigation of Steric Effect Influence on Reactivity of Substituted Butadienes with Bromocyclobutenone
Computer Automated log P Calculations Based on an Extended Group Contribution Approach
Monte Carlo Methods for Small Molecule High-Throughput Experimentation
Accurately Predicting Mutation-Caused Stability Changes from Protein Sequences Using Extreme Gradient Boosting
Enumerating Stable Nanopores in Graphene and Their Geometrical Properties Using the Combinatorics of Hexagonal Lattices
Effect of the QM Size, Basis Set, and Polarization on QM/MM Interaction Energy Decomposition Analysis
Deep Learning in Chemistry
Normal-Mode Analysis of the Glycine Alpha1 Receptor by Three Separate Methods
Method for Generating a Chemical Reaction Index for Storage and Retrieval of Information
Identification of Novel Serotonin Transporter Compounds by Virtual Screening
Artificial intelligence in organic synthesis. SST: starting material selection strategies. An application of superstructure search
Inhibitory Activity of Flavonoid Scaffolds on SARS-CoV-2 3CL pro : Insights from the Computational and Experimental Investigations