yusuke1997/dblp-id-title huggingface dataset:
AttentionScore: A Target-Specific, Bias-Aware Scoring Function for Structure-Based Virtual Screening: A Case Study on METTL3
Chemical Space Exploration with Artificial "Mindless" Molecules
Hard Modeling Methods for the Curve Resolution of Data from Liquid Chromatography with a Diode Array Detector and On-Flow Liquid Chromatography with Nuclear Magnetic Resonance Spectroscopy
SARS-CoV-2 Spike Protein Mutations and Escape from Antibodies: A Computational Model of Epitope Loss in Variants of Concern
Traditional Chinese Medicine Database and Application on the Web
Chemotypic Coverage: A New Basis for Constructing Screening Sublibraries
Identifying and Filling the Chemobiological Gaps of Gut Microbial Metabolites
ALipSol: An Attention-Driven Mixture-of-Experts Model for Lipophilicity and Solubility Prediction
Molecular Dynamics Study on the Binding of an Anticancer DNA G-Quadruplex Stabilizer, CX-5461, to Human Telomeric, c-KIT1, and c-Myc G-Quadruplexes and a DNA Duplex
Seventh International Conference on Chemical Structures June 5-9, 2005 Noordwijkerhout, The Netherlands
Strategy to Target the Substrate Binding site of SET Domain Protein Methyltransferases
Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations
Docking-Informed Machine Learning for Kinome-wide Affinity Prediction
Potent Human Telomerase Inhibitors: Molecular Dynamic Simulations, Multiple Pharmacophore-Based Virtual Screening, and Biochemical Assays
eHiTS-to-VMD Interface Application. The Search for Tyrosine-tRNA Ligase Inhibitors
Benchmarking Water Models in Molecular Dynamics of Protein-Glycosaminoglycan Complexes
QM/MM Modeling Aided Enzyme Engineering in Natural Products Biosynthesis
Interactive Flexible-Receptor Molecular Docking in Virtual Reality Using DockIT
Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets
ZINClick: A Database of 16 Million Novel, Patentable, and Readily Synthesizable 1, 4-Disubstituted Triazoles
SERAPhiC: A Benchmark for in Silico Fragment-Based Drug Design
Alignment of 3D-Structures by the Method of 2D-Projections
PACS: Picture Archiving and Communication Systems in Biomedical Imaging. By H. K. Huang. VCH Publishers, Inc.: New York, 1996, 489 pp. ISBN 1-56081-685-6
QSPR Studies on Vapor Pressure, Aqueous Solubility, and the Prediction of Water-Air Partition Coefficients
Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction
AlphaFold2 Predicts Alternative Conformation Populations in Green Fluorescent Protein Variants
Pathway-Guided Deep Neural Network toward Interpretable and Predictive Modeling of Drug Sensitivity
Thermochemical Data Fusion Using Graph Representation Learning
Holo-like and Druggable Protein Conformations from Enhanced Sampling of Binding Pocket Volume and Shape
Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design
AMPAC 4.5
Compromise in Docking Power of Liganded Crystal Structures of M pro SARS-CoV-2 Surpasses 90% Success Rate
Systematics of High-Genus Fullerenes
Computational Insights into the Regioselective Hydroxylation of Nirmatrelvir Metabolized by Cytochrome P450 3A4
Free Energy Profile and Kinetics of Coupled Folding and Binding of the Intrinsically Disordered Protein p53 with MDM2
Teaching of chemical information science to graduates
Toward the Identification of a Reliable 3D QSAR Pharmacophore Model for the CCK2 Receptor Antagonism
Molecular Distance-Edge Vector (): An Extension from Alkanes to Alcohols
Prediction of Organic Reaction Products: Determining the Best Reaction Conditions
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations
QSAR Modeling Using Chirality Descriptors Derived from Molecular Topology
Correction to Extreme Gradient Boosting as a Method for Quantitative Structure-Activity Relationships
AccFG: Accurate Functional Group Extraction and Molecular Structure Comparison
Java Classes for Managing Chemical Information and Solving Generalized Equilibrium Problems
Multipolar Atom Types from Theory and Statistical Clustering (MATTS) Data Bank: Restructurization and Extension of UBDB
Recent Advances in Studying Toll-like Receptors with the Use of Computational Methods
Structural Analysis of Transition Metal -X Substituent Interactions. Toward the Use of Soft Computing Methods for Catalyst Modeling
Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine
Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1
Benchmarking Machine Learning Models for Polymer Informatics: An Example of Glass Transition Temperature
Correlation of the Aqueous Solubility of Hydrocarbons and Halogenated Hydrocarbons with Molecular Structure
TOPS-MODE Based QSARs Derived from Heterogeneous Series of Compounds. Applications to the Design of New Herbicides
Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex
Binding Free Energy Calculations of Adenosine Deaminase Inhibitor and the Effect of Methyl Substitution in Inhibitors
Neural Network Approach to the Prediction of the Toxicity of Benzothiazolium Salts from Molecular Structure
Density Prediction Models for Energetic Compounds Merely Using Molecular Topology
Learning Approach for the Computation of Generalized Wheland Polynomials of Chemical Graphs
QSAR Treatment of Electronic Substituent Effects Using Frontier Orbital Theory and Topological Parameters
In Silico Identification and Biological Evaluation of Novel Selective Serum/Glucocorticoid-Inducible Kinase 1 Inhibitors Based on the Pyrazolo-Pyrimidine Scaffold
A Cellular Automata Model of Water Structuring by a Chiral Solute
AUTOGRAPH: Chemical Reaction Networks in 3D
Persistent Protein Motions in a Rugged Energy Landscape Revealed by Normal Mode Ensemble Analysis
Weights on Edges of Chemical Graphs Determined by Paths
Molecular Dynamics Simulations Elucidate the Molecular Basis of Pre-mRNA Translocation by the Prp2 Spliceosomal Helicase
Erroneous Claims Concerning the Perception of Topological Symmetry
Quantum Mechanics/Molecular Mechanics Simulations Distinguish Insulin-Regulated Aminopeptidase Substrate (Oxytocin) and Inhibitor (Angiotensin IV) and Reveal Determinants of Activity and Inhibition
VET: A Tool for Reaction Plausibility Checking
A Comparative Linear Interaction Energy and MM/PBSA Study on SIRT1-Ligand Binding Free Energy Calculation
Innovation in Small-Molecule-Druggable Chemical Space: Where are the Initial Modulators of New Targets Published?
Establishment of an Integrated Model for Predicting Compound Mutagenicity with a Feature Importance Analysis
Computational Profiling of Bioactive Compounds Using a Target-Dependent Composite Workflow
Correction to "Structural Effects of pH and Deacylation on Surfactant Protein C in an Organic Solvent Mixture: A Constant-pH MD Study"
Normal Boiling Points for Organic Compounds: Correlation and Prediction by a Quantitative Structure-Property Relationship
Characterization of Hydrophilic α-Helical Hot Spots on the Protein-Protein Interaction Interfaces for the Design of α-Helix Mimetics
Toward Developing Techniques─Agnostic Machine Learning Classification Models for Forensically Relevant Glass Fragments
Holo Protein Conformation Generation from Apo Structures by Ligand Binding Site Refinement
Investigation of the Use of Spectral Clustering for the Analysis of Molecular Data
Chemical Structure Elucidation from 13 C NMR Chemical Shifts: Efficient Data Processing Using Bipartite Matching and Maximal Clique Algorithms
Scientometrics with some emphasis on communication at scientific meetings and through the "invisible college"
Exploring Activity Profiles of PAINS and Their Structural Context in Target-Ligand Complexes
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor
Automated Pharmacophore Query Optimization with Genetic AlgorithmsA Case Study Using the MC4R System
Computer storage and retrieval of generic chemical structures in patents. 8. Reduced chemical graphs and their applications in generic chemical structure retrieval
Automated Large-Scale File Preparation, Docking, and Scoring: Evaluation of ITScore and STScore Using the 2012 Community Structure-Activity Resource Benchmark
S4MPLE - Sampler For Multiple Protein-Ligand Entities: Simultaneous Docking of Several Entities
Trans and Cis Conformations of the Antihypertensive Drug Valsartan Respectively Lock the Inactive and Active-like States of Angiotensin II Type 1 Receptor: A Molecular Dynamics Study
On the Similarity of DNA Primary Sequences
Distribution-Based Descriptors of the Molecular Shape
Discovery of Novel Pim-1 Kinase Inhibitors with a Flexible-Receptor Docking Protocol
Molecular Mechanism of the Sea Anemone Toxin ShK Recognizing the Kv1.3 Channel Explored by Docking and Molecular Dynamic Simulations
Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview
An Implementation of Configuration Interaction in a General Purpose Semiempirical Context
Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS
HiRXN: Hierarchical Attention-Based Representation Learning for Chemical Reaction
BMaps: A Web Application for Fragment-Based Drug Design and Compound Binding Evaluation
Novel Inhibitors of Human Histone Deacetylase (HDAC) Identified by QSAR Modeling of Known Inhibitors, Virtual Screening, and Experimental Validation
The Markush challenge
A Statistical Model for Predicting Protein Folding Rates from Amino Acid Sequence with Structural Class Information
Perturbation Free-Energy Toolkit: An Automated Alchemical Topology Builder
Ligand-Based Compound Activity Prediction via Few-Shot Learning
Parametrization of Force Field Bonded Terms under Structural Inconsistency
Selective Deuteration Improves the Affinity of Adenosine A 2A Receptor Ligands: A Computational Case Study with Istradefylline and Caffeine
Computational Determination of p K a Values for Weak C-H Acids/Lithiated Species
Performance analysis of a simple infrared library search system
Expanding Bioactive Fragment Space with the Generated Database GDB-13s
Analysis of Factors Influencing Hydration Site Prediction Based on Molecular Dynamics Simulations
The Evaluation of Mass Spectral Search Algorithms
Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination
Topological Indices: Their Nature and Mutual Relatedness
Tautomer Database: A Comprehensive Resource for Tautomerism Analyses
MolScribe: Robust Molecular Structure Recognition with Image-to-Graph Generation
BioSM: Metabolomics Tool for Identifying Endogenous Mammalian Biochemical Structures in Chemical Structure Space
Applicability Domain Based on Ensemble Learning in Classification and Regression Analyses
Structural Modeling of Cytokine-Receptor-JAK2 Signaling Complexes Using AlphaFold Multimer
Group Vector Space Method for Estimating Enthalpy of Vaporization of Organic Compounds at the Normal Boiling Point
Toward Automated Free Energy Calculation with Accelerated Enveloping Distribution Sampling (A-EDS)
ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting
Are Deep Learning Structural Models Sufficiently Accurate for Free-Energy Calculations? Application of FEP+ to AlphaFold2-Predicted Structures
Structural Determinants of the Dopamine Transporter Regulation Mediated by G Proteins
Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular Dynamic Simulations
RankMHC: Learning to Rank Class-I Peptide-MHC Structural Models
Toward Focusing Conformational Ensembles on Bioactive Conformations: A Molecular Mechanics/Quantum Mechanics Study
On the Calculation of Henry's Law Constants of Chlorinated Benzenes in Water from Semiempirical Quantum Chemical Methods
MultiCon: A Semi-Supervised Approach for Predicting Drug Function from Chemical Structure Analysis
Machine Learning Classification of One-Chiral-Center Organic Molecules According to Optical Rotation
Discovery of Potent, Reversible, and Competitive Cruzain Inhibitors with Trypanocidal Activity: A Structure-Based Drug Design Approach
ADMET-PrInt: Evaluation of ADMET Properties: Prediction and Interpretation
Interpretable, Probability-Based Confidence Metric for Continuous Quantitative Structure-Activity Relationship Models
Diversity Profiling and Design Using 3D Pharmacophores: Pharmacophore-Derived Queries (PDQ)
General Quantitative Structure-Property Relationship Treatment of the Refractive Index of Organic Compounds
Chemical Space and Biological Target Network of Anti-Inflammatory Natural Products
RAPID-Net: Accurate Pocket Identification for Binding-Site-Agnostic Docking
Computational Insights into the Conformational Dynamics of HIV-1 Vpr in a Lipid Bilayer for Ion Channel Modeling
Bond Ordering Relation. Incompatibility between Bonds, Essential Single/Double Bonds, and the Nonexistence of Kekulé Structures in Molecular Subgraphs
Changes in Microenvironment Modulate the B- to A-DNA Transition
CoRILISA: A Local Similarity Based Receptor Dependent QSAR Method
Molecular Field Analysis and 3D-Quantitative Structure-Activity Relationship Study (MFA 3D-QSAR) Unveil Novel Features of Bile Acid Recognition at TGR5
Analysis of Ligand-Bound Water Molecules in High-Resolution Crystal Structures of Protein-Ligand Complexes
Aromaticity in Transition Metal Oxide Structures
Use of Classification Regression Tree in Predicting Oral Absorption in Humans
Computational Pipeline for Accelerating the Design of Glycomimetics
Molecular Dynamics Refinement of Open State Serotonin 5-HT 3A Receptor Structures
QMflows: A Tool Kit for Interoperable Parallel Workflows in Quantum Chemistry
3D Interaction Homology: Hydropathic Analyses of the "π-Cation" and "π-π" Interaction Motifs in Phenylalanine, Tyrosine, and Tryptophan Residues
Combination of QSAR Modeling and Hybrid-Based Consensus Scoring to Identify Dual-Targeting Inhibitors of PLK1 and p38γ
Data Quality Assurance for Thermophysical Property Databases - Applications to the TRC SOURCE Data System
eRMSF: A Python Package for Ensemble-Based RMSF Analysis of Biomolecular Systems
Improved Highly Mobile Membrane Mimetic Model for Investigating Protein-Cholesterol Interactions
Accurate Binding Configuration Prediction of a G-Protein-Coupled Receptor to Its Antagonist Using Multicanonical Molecular Dynamics-Based Dynamic Docking
Information-Reporting Procedures under the Toxic Substances Control Act (TSCA), Subsection 8(e)
Mechanisms of Binding of Antimicrobial Peptide PGLa to DMPC/DMPG Membrane
CycleDesigner: Leveraging CycRFdiffusion and HighFold to Design Cyclic Peptide Binders for Specific Targets
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation
Using Inverted Indices for Accelerating LINGO Calculations
Rational Combinatorial Library Design. 2. Rational Design of Targeted Combinatorial Peptide Libraries Using Chemical Similarity Probe and the Inverse QSAR Approaches
Similarity Searching of Chemical Databases Using Atom Environment Descriptors (MOLPRINT 2D): Evaluation of Performance
Predicting GPCR Promiscuity Using Binding Site Features
Ring ID numbers
MACAW: An Accessible Tool for Molecular Embedding and Inverse Molecular Design
Virtual Compound Screening for Discovery of Dopamine D1 Receptor Biased Allosteric Modulators
Modeling Antimalarial Activity: Application of Kinetic Energy Density Quantum Similarity Measures as Descriptors in QSAR
Using Atomic Charges to Describe the pKa of Carboxylic Acids
A Survey and New Results on Computer Enumeration of Polyhex and Fusene Hydrocarbons
Hit Identification Driven by Combining Artificial Intelligence and Computational Chemistry Methods: A PI5P4K-β Case Study
Inclusion of Multiple Fragment Types in the Site Identification by Ligand Competitive Saturation (SILCS) Approach
Combining Machine Learning and Pharmacophore-Based Interaction Fingerprint for in Silico Screening
Accurate Binding Free Energy Method from End-State MD Simulations
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries
Ligand-Target Prediction Using Winnow and Naive Bayesian Algorithms and the Implications of Overall Performance Statistics
Classifying Molecules Using a Sparse Probabilistic Kernel Binary Classifier
Introduction of a Methodology for Visualization and Graphical Interpretation of Bayesian Classification Models
MlCOFSyn: A Machine Learning Framework To Facilitate the Synthesis of 2D Covalent Organic Frameworks
A Database of Historically-Observed Chemical Replacements
Physical Chemistry of Chloroquine Permeation through the Cell Membrane with Atomistic Detail
Bringing Chemical Data onto the Semantic Web
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs
Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity
deep-AMPpred: A Deep Learning Method for Identifying Antimicrobial Peptides and Their Functional Activities
Scoring Conformational Metastability of Macrocyclic Peptides with Binding Pose Metadynamics
JMP, Version 2. Software for Statistical Visualization on the Apple Macintosh
Applying Mondrian Cross-Conformal Prediction To Estimate Prediction Confidence on Large Imbalanced Bioactivity Data Sets
An Open-Source Implementation of the Scaffold Identification and Naming System (SCINS) and Example Applications
On-Line Retrieval of Chemical Patent Information. An Overview and a Brief Comparison of Three Major Files
Mining a Large Database for Peptidomimetic Ring Structures Using a Topological Index
Effect of Structural Stress on the Flexibility and Adaptability of HIV-1 Protease
The Regional Biophysics Meeting March 16-20, 2005, Zrece, Slovenia
Molecular Property Prediction and Molecular Design Using a Supervised Grammar Variational Autoencoder
DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features
PLPCA: Persistent Laplacian-Enhanced PCA for Microarray Data Analysis
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening
Rational Design of Nonbonded Point Charge Models for Divalent Metal Cations with Lennard-Jones 12-6 Potential
Potential Drugs and Nondrugs: Prediction and Identification of Important Structural Features
Bayesian Neural Networks for Aroma Classification
A Hierarchical Classification Scheme for Chemical Reactions
Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening
Efficient Approximation of Ligand Rotational and Translational Entropy Changes upon Binding for Use in MM-PBSA Calculations
A Novel Subshape Molecular Descriptor
Structure-Based versus Property-Based Approaches in the Design of G-Protein-Coupled Receptor-Targeted Libraries
Calculating Similarities between Biological Activities in the MDL Drug Data Report Database
Dissecting the Self-assembly Dynamics of Imperfect Repeats in α-Synuclein
QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks
Some Notes on 2-D Graphical Representation of DNA Sequence
EPA health and environmental effects data analysis system
Edge adjacency relationships in molecular graphs containing heteroatoms: a new topological index related to molar volume
3D-QSAR and Receptor Modeling of Tyrosine Kinase Inhibitors with Flexible Atom Receptor Model (FLARM)
Exploring the Binding Pathway of Novel Nonpeptidomimetic Plasmepsin V Inhibitors
Nonequilibrium Self-Assembly Control by the Stochastic Landscape Method
Hydra: A Self Regenerating High Performance Computing Grid for Drug Discovery
Automated Methods for Identification and Quantification of Structural Groups from Nuclear Magnetic Resonance Spectra Using Support Vector Classification
Critical Analysis of CCSD Data Quality
Viscosity of Ionic Liquids: An Extensive Database and a New Group Contribution Model Based on a Feed-Forward Artificial Neural Network
RGN: Residue-Based Graph Attention and Convolutional Network for Protein-Protein Interaction Site Prediction
The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity
Molecular Property Prediction Based on Improved Graph Transformer Network and Multitask Joint Learning Strategy
CODESSA-Based Theoretical QSPR Model for Hydantoin HPLC-RT Lipophilicities
Can We Quickly Learn to "Translate" Bioactive Molecules with Transformer Models?
HGCLMDA: Predicting mRNA-Drug Sensitivity Associations via Hypergraph Contrastive Learning
An E-Science Environment for Service Crystallography-from Submission to Dissemination
The Multiplicative Version of the Wiener Index
Mining of Randomly Generated Molecular Fragment Populations Uncovers Activity-Specific Fragment Hierarchies
TRAPP: A Tool for Analysis of Tra nsient Binding P ockets in P roteins
SLIPPER-2001 - Software for Predicting Molecular Properties on the Basis of Physicochemical Descriptors and Structural Similarity
Predicting RNA Structure Utilizing Attention from Pretrained Language Models
HiDRA: Hierarchical Network for Drug Response Prediction with Attention
Identification of a Cryptic Binding Site in CRISPR-Cas9 for Targeted Inhibition
Symbolic, Neural, and Bayesian Machine Learning Models for Predicting Carcinogenicity of Chemical Compounds
Edge-Connectivity Indices in QSPR/QSAR Studies, 2. Accounting for Long-Range Bond Contributions
Relevance Ranking in Patent Databases. Is It Relevant?
Acceleration of Inverse Molecular Design by Using Predictive Techniques
Chemical Insight on Decreased Sensitivity of CL-20/TNT Cocrystal Revealed by ReaxFF MD Simulations
Fingerprint-Based Machine Learning for SARS-CoV-2 and MERS-CoV M pro Inhibition: Highlighting the Potential of Bayesian Neural Networks
Computer translation of IUPAC systematic organic chemical nomenclature. 6. (Semi)automatic name correction
Carbon-13 nuclear magnetic resonance spectral interpretation by a computerized substituent chemical shift method
MolDecor: Leveraging Transformers to Decorate Bioactive Molecules for Property Optimization
Exploring Metformin's Therapeutic Potential for Alzheimer's Disease: An In-Silico Perspective Using Well-Tempered Funnel Metadynamics
Computational Analysis of Negative and Positive Allosteric Modulator Binding and Function in Metabotropic Glutamate Receptor 5 (In)Activation
The Glycine-Rich Region as a Flexible Molecular Glue Promoting hPrP 106-145 Aggregation into β-Sheet Structures
Robust Lightweight Graph Neural Network Framework for Accelerating Crystal Structure Prediction
Molecular Modeling and Mutagenesis Reveals a Tetradentate Binding Site for Zn 2+ in GABA A αβ Receptors and Provides a Structural Basis for the Modulating Effect of the γ Subunit
Structural Systems Biology Toolkit (SSBtoolkit): From Molecular Structure to Subcellular Signaling Pathways
Molecular Electronegative Distance Vector (MEDV) Related to 15 Properties of Alkanes
Cluj and Related Polynomials Applied in Correlating Studies
Structural and Dynamic Effects of PTEN C-Terminal Tail Phosphorylation
Robust Classification of High-Dimensional Spectroscopy Data Using Deep Learning and Data Synthesis
On Characterization of Chemical Structure
Multiscale Cross-Domain Thermochemical Knowledge-Graph
Formula for Calculating the Wiener Index of Catacondensed Benzenoid Graphs
Critical Assessment of RNA and DNA Structure Predictions via Artificial Intelligence: The Imitation Game
Key Amino Acid Associated with Acephate Detoxification by Cydia pomonella Carboxylesterase Based on Molecular Dynamics with Alanine Scanning and Site-Directed Mutagenesis