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Molecular dynamics simulations: advances and applications
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inferredcites →https://doi.org/10.1002/(sici)1096-987x(199606)17:8<1068::aid-jcc14>3.0.co;2-aopenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1097-0134(199704)27:4<523::aid-prot6>3.0.co;2-bopenalex-snapshot
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inferredcites →https://doi.org/10.1002/(sici)1097-0134(19990501)35:2<133::aid-prot1>3.0.co;2-nopenalex-snapshot
Effective energy function for proteins in solution
inferredcites →https://doi.org/10.1002/ange.201101417openalex-snapshot
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inferredcites →https://doi.org/10.1002/anie.201101417openalex-snapshot
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inferredcites →https://doi.org/10.1002/bip.20690openalex-snapshot
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inferredcites →https://doi.org/10.1002/bip.360230807openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20832openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.20945openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.21287openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.23964openalex-snapshot
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inferredcites →https://doi.org/10.1002/jcc.24337openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.10046openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.20376openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.21004openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.21345openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.21374openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.21628openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.22283openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.23176openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.24098openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.24499openalex-snapshot
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inferredcites →https://doi.org/10.1002/wcms.3openalex-snapshot
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inferredcites →https://doi.org/10.1006/jmbi.1993.1626openalex-snapshot
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inferredcites →https://doi.org/10.1006/jmbi.1994.1318openalex-snapshot
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inferredcites →https://doi.org/10.1007/978-1-61779-465-0_1openalex-snapshot
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inferredcites →https://doi.org/10.1007/978-3-319-02970-2_2openalex-snapshot
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inferredcites →https://doi.org/10.1007/s00249-011-0754-8openalex-snapshot
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inferredcites →https://doi.org/10.1016/0006-291x(90)90829-copenalex-snapshot
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inferredcites →https://doi.org/10.1016/0022-2836(76)90311-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/0022-2836(88)90060-5openalex-snapshot
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inferredcites →https://doi.org/10.1016/0022-2836(92)90733-zopenalex-snapshot
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inferredcites →https://doi.org/10.1016/0263-7855(96)00018-5openalex-snapshot
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inferredcites →https://doi.org/10.1016/b978-0-12-386485-7.00005-3openalex-snapshot
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inferredcites →https://doi.org/10.1016/b978-0-12-386485-7.00008-9openalex-snapshot
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inferredcites →https://doi.org/10.1016/b978-0-12-398312-1.00007-xopenalex-snapshot
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inferredcites →https://doi.org/10.1016/b978-0-12-411636-8.00002-xopenalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bbagen.2014.08.003openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bmc.2015.03.039openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bpc.2014.06.004openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bpj.2011.11.246openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.bpj.2014.12.047openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.cell.2012.12.030openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.compbiolchem.2014.10.001openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.jmgm.2012.12.012openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2004.01.005openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2005.05.011openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2005.08.007openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2009.02.005openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2009.03.004openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2012.01.004openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.sbi.2014.04.003openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.str.2010.07.013openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.tibs.2010.04.009openalex-snapshot
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inferredcites →https://doi.org/10.1016/j.ymeth.2009.04.013openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0006-3495(02)73931-3openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0022-2836(63)80091-1openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0022-2836(65)80285-6openalex-snapshot
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inferredcites →https://doi.org/10.1021/bi00150a026openalex-snapshot
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inferredcites →https://doi.org/10.1021/bi00865a047openalex-snapshot
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inferredcites →https://doi.org/10.1021/ct0501811openalex-snapshot
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inferredcites →https://doi.org/10.1021/ct100246yopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct200153uopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct300223copenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct300494qopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct300962xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct301039eopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct700301qopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ct9000685openalex-snapshot
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inferredcites →https://doi.org/10.1021/ct900460mopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00124a002openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00153a017openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja010512topenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja204053nopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja906995xopenalex-snapshot
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inferredcites →https://doi.org/10.1021/ja9090353openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm070593popenalex-snapshot
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inferredcites →https://doi.org/10.1021/jp411479copenalex-snapshot
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inferredcites →https://doi.org/10.1038/nature06410openalex-snapshot
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inferredcites →https://doi.org/10.1038/npre.2010.4422.1openalex-snapshot
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inferredcites →https://doi.org/10.1038/nprot.2010.5openalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.0507603102openalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.0605534104openalex-snapshot
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inferredcites →https://doi.org/10.1073/pnas.1103547108openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.26408openalex-snapshot
Engineering human JMJD2A tudor domains for an improved understanding of histone peptide recognition
inferred← citeshttps://doi.org/10.1002/slct.202202069openalex-snapshot
In‐silico Computational Investigations of AntiViral Lignan Derivatives as Potent Inhibitors of SARS CoV‐2
inferred← citeshttps://doi.org/10.1002/slct.202503483openalex-snapshot
Outlook: Emerging Enzyme–Material Designs for Advanced Biocatalysis
inferred← citeshttps://doi.org/10.1002/slct.202507418openalex-snapshot
Drug Discovery and Computational Chemistry: A State‐of‐the‐Art Review
inferred← citeshttps://doi.org/10.1002/slct.73996openalex-snapshot
Integrating Computational Techniques for Designing and Optimizing an mRNA Vaccine Against the Infectious Salmon Anaemia Virus
inferred← citeshttps://doi.org/10.1002/wcms.1307openalex-snapshot
Computational protein structure refinement: almost there, yet still so far to go
inferred← citeshttps://doi.org/10.1002/wcms.70028openalex-snapshot
Coarse‐Grained DNA Models: Bridging Scales Through Extended Dynamics
inferred← citeshttps://doi.org/10.1007/3418_2025_129openalex-snapshot
Molecular Dynamics Studies in the Pursuit of Excellent Artificial Metalloenzymes
inferred← citeshttps://doi.org/10.1007/5584_2018_288openalex-snapshot
Polyphosphoinositide-Binding Domains: Insights from Peripheral Membrane and Lipid-Transfer Proteins
inferred← citeshttps://doi.org/10.1007/7653_2018_26openalex-snapshot
Computational Predictions for Multi-Target Drug Design
inferred← citeshttps://doi.org/10.1007/978-1-0716-1209-5_6openalex-snapshot
Simulation of Ligand Transport in Receptors Using CaverDock
inferred← citeshttps://doi.org/10.1007/978-1-0716-1468-6_1openalex-snapshot
Guardians of the Cell: State-of-the-Art of Membrane Proteins from a Computational Point-of-View
inferred← citeshttps://doi.org/10.1007/978-1-0716-3366-3_1openalex-snapshot
Modeling of Transmembrane Domain and Full-Length TLRs in Membrane Models
inferred← citeshttps://doi.org/10.1007/978-1-4939-7756-7_9openalex-snapshot
Molecular Dynamics as a Tool for Virtual Ligand Screening
inferred← citeshttps://doi.org/10.1007/978-1-4939-7899-1_12openalex-snapshot
Approaching Pharmacological Space: Events and Components
inferred← citeshttps://doi.org/10.1007/978-1-4939-9161-7_5openalex-snapshot
StackSSSPred: A Stacking-Based Prediction of Supersecondary Structure from Sequence
inferred← citeshttps://doi.org/10.1007/978-3-030-17935-9_16openalex-snapshot
Interaction of ZIKV NS5 and STAT2 Explored by Molecular Modeling, Docking, and Simulations Studies
inferred← citeshttps://doi.org/10.1007/978-3-030-17935-9_21openalex-snapshot
Insight About Nonlinear Dimensionality Reduction Methods Applied to Protein Molecular Dynamics
inferred← citeshttps://doi.org/10.1007/978-3-030-40406-2_4openalex-snapshot
Receptor Models of Phagocytosis: The Effect of Target Shape
inferred← citeshttps://doi.org/10.1007/978-3-030-62226-8_2openalex-snapshot
Review: Simulation Models for Materials and Biomolecules
inferred← citeshttps://doi.org/10.1007/978-3-030-71975-3_10openalex-snapshot
In Silico Modeling of Anticancer Drugs: Recent Advances
inferred← citeshttps://doi.org/10.1007/978-3-031-00657-9_11openalex-snapshot
Computational Modelling of Supramolecular Polymers
inferred← citeshttps://doi.org/10.1007/978-3-031-36021-3_48openalex-snapshot
Actor-Based Scalable Simulation of N-Body Problem
inferred← citeshttps://doi.org/10.1007/978-3-031-61593-1_1openalex-snapshot
Bioconvergence: Bridging Science and Nature to Shape Tomorrow
inferred← citeshttps://doi.org/10.1007/978-3-031-62550-3_2openalex-snapshot
Overview of Computational Techniques for Drying
inferred← citeshttps://doi.org/10.1007/978-3-031-67368-9_5openalex-snapshot
Advanced Computational Approaches in Molecular Imprinting: Modeling Templates and in Silico Design of MIPs
inferred← citeshttps://doi.org/10.1007/978-3-031-85435-4_4openalex-snapshot
Using Autoencoders to Explore the Conformational Space of the Cdc42 Protein
inferred← citeshttps://doi.org/10.1007/978-3-032-07366-2_8openalex-snapshot
Enzymes as Targets for Disease Control: From Discovery to Application
inferred← citeshttps://doi.org/10.1007/978-3-319-72077-7_11openalex-snapshot
Computer-Aided Antibody Design: An Overview
inferred← citeshttps://doi.org/10.1007/978-981-13-1562-6_10openalex-snapshot
Structural Bioinformatics: Life Through The 3D Glasses
inferred← citeshttps://doi.org/10.1007/978-981-15-4308-1_40openalex-snapshot
Simulation of MD Using OpenMP and OpenMP–SIMD
inferred← citeshttps://doi.org/10.1007/978-981-15-4790-4_7openalex-snapshot
Organization of Bio-Molecules in Bulk and Over the Nano-Substrate: Perspective to the Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1007/978-981-15-5530-5_9openalex-snapshot
Molecular Dynamics Simulation: Methods and Application
inferred← citeshttps://doi.org/10.1007/978-981-15-6815-2_2openalex-snapshot
Molecular Modeling of Proteins: Methods, Recent Advances, and Future Prospects
inferred← citeshttps://doi.org/10.1007/978-981-16-8248-3_35openalex-snapshot
Hierarchical Clustering Based Characterization of Protein Database Using Molecular Dynamic Simulation
inferred← citeshttps://doi.org/10.1007/978-981-19-8460-0_1openalex-snapshot
Symbolic Regression in Materials Science: Discovering Interatomic Potentials from Data
inferred← citeshttps://doi.org/10.1007/978-981-97-7123-3_8openalex-snapshot
Structural Bioinformatics and Protein Structure Prediction
inferred← citeshttps://doi.org/10.1007/978-981-97-7123-3_9openalex-snapshot
Computational Approaches for Structure-Assisted Drug Discovery and Repurposing
inferred← citeshttps://doi.org/10.1007/978-981-99-2079-2_8openalex-snapshot
Markov State Models of Molecular Simulations to Study Protein Folding and Dynamics
inferred← citeshttps://doi.org/10.1007/s00204-022-03434-8openalex-snapshot
In silico analysis decodes transthyretin (TTR) binding and thyroid disrupting effects of per- and polyfluoroalkyl substances (PFAS)
inferred← citeshttps://doi.org/10.1007/s00214-021-02816-yopenalex-snapshot
Investigating an efficient and accurate protocol for sampling structures from molecular dynamics simulations: a close look by different wavelet families
inferred← citeshttps://doi.org/10.1007/s00217-025-04807-wopenalex-snapshot
Antifungal potential of Lactobacillus bioactive metabolites: synergistic interactions with food preservatives and molecular docking insights
inferred← citeshttps://doi.org/10.1007/s00289-026-06305-9openalex-snapshot
Structure–property relationships in polymer electrolyte membranes for fuel cell applications: insights from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s00419-025-02970-wopenalex-snapshot
Analytical bending solutions for carbon nanotubes: paradoxes and their resolutions through doublet mechanics
inferred← citeshttps://doi.org/10.1007/s00726-024-03397-3openalex-snapshot
Therapeutic peptides for coronary artery diseases: in silico methods and current perspectives
inferred← citeshttps://doi.org/10.1007/s00894-016-3078-xopenalex-snapshot
In silico studies of the interaction between BRN2 protein and MORE DNA
inferred← citeshttps://doi.org/10.1007/s00894-020-04473-7openalex-snapshot
Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target
inferred← citeshttps://doi.org/10.1007/s00894-020-04488-0openalex-snapshot
Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy
inferred← citeshttps://doi.org/10.1007/s00894-022-05212-wopenalex-snapshot
Investigating the stabilisation of IFN-α2a by replica exchange molecular dynamics simulation
inferred← citeshttps://doi.org/10.1007/s00894-025-06511-8openalex-snapshot
Multiscale theoretical study of infrared spectroscopy for the thermal denaturation process of aprotinin
inferred← citeshttps://doi.org/10.1007/s00894-025-06521-6openalex-snapshot
In silico evaluation of anticancer peptide as a novel therapeutic agent against AURKA for targeting oral carcinogenesis
inferred← citeshttps://doi.org/10.1007/s00894-026-06636-4openalex-snapshot
Molecular dynamics study on the properties of graphene oxide–modified CSH with freeze-thaw cycling
inferred← citeshttps://doi.org/10.1007/s10409-025-25315-xopenalex-snapshot
Mechano-chemo-biological theory of cells and tissues: review and perspectives
inferred← citeshttps://doi.org/10.1007/s10570-021-04063-7openalex-snapshot
Synthesis of novel heterocyclic compounds based on dialdehyde cellulose: characterization, antimicrobial, antitumor activity, molecular dynamics simulation and target identification
inferred← citeshttps://doi.org/10.1007/s10822-023-00538-wopenalex-snapshot
Predicting absolute aqueous solubility by applying a machine learning model for an artificially liquid-state as proxy for the solid-state
inferred← citeshttps://doi.org/10.1007/s10822-026-00775-9openalex-snapshot
In silico conversion of ssRNA aptamers to ssDNA: molecular dynamics assessment of structural stability and conformational preservation
inferred← citeshttps://doi.org/10.1007/s10853-025-10769-xopenalex-snapshot
Revealing nanoscale mechanisms of pyrolysis at phenolic resin/carbon fiber interface
inferred← citeshttps://doi.org/10.1007/s10930-021-10021-wopenalex-snapshot
Glioma-Targeted Therapeutics: Computer-Aided Drug Design Prospective
inferred← citeshttps://doi.org/10.1007/s10930-023-10089-6openalex-snapshot
Rational Design and Production of Bioactive Analogs of Recombinant Human Keratinocyte Growth Factor (rhKGF) with Reduced Aggregation Propensity
inferred← citeshttps://doi.org/10.1007/s10989-020-10065-zopenalex-snapshot
LRP-1 Mediated Endocytosis of EFE Across the Blood–Brain Barrier; Protein–Protein Interaction and Molecular Dynamics Analysis
inferred← citeshttps://doi.org/10.1007/s11011-021-00763-yopenalex-snapshot
Detection of structural and conformational changes in ALS-causing mutant profilin-1 with hydrogen/deuterium exchange mass spectrometry and bioinformatics techniques
inferred← citeshttps://doi.org/10.1007/s11030-021-10345-wopenalex-snapshot
Identification of potential inhibitory analogs of metastasis tumor antigens (MTAs) using bioactive compounds: revealing therapeutic option to prevent malignancy
inferred← citeshttps://doi.org/10.1007/s11030-022-10377-wopenalex-snapshot
Pharmacophore mapping of the crucial mediators of acetylcholinesterase and butyrylcholinesterase dual inhibition in Alzheimer's disease
inferred← citeshttps://doi.org/10.1007/s11030-022-10430-8openalex-snapshot
Molecular dynamics, MMGBSA, and docking studies of natural products conjugated to tumor-targeted peptide for targeting BRAF V600E and MERTK receptors
inferred← citeshttps://doi.org/10.1007/s11030-022-10504-7openalex-snapshot
Combined ligand-based and structure-based design of PDE 9A inhibitors against Alzheimer’s disease
inferred← citeshttps://doi.org/10.1007/s11030-023-10650-6openalex-snapshot
Discovery of novel direct small-molecule inhibitors targeting HIF-2α using structure-based virtual screening, molecular dynamics simulation, and MM-GBSA calculations
inferred← citeshttps://doi.org/10.1007/s11030-024-11078-2openalex-snapshot
Elucidating the binding specificity of interactive compounds targeting ATP-binding cassette subfamily G member 2 (ABCG2)
inferred← citeshttps://doi.org/10.1007/s11030-025-11304-5openalex-snapshot
Structural bioinformatics insights into UDP-galactopyranose mutase (UGM) as a novel drug target for antifilarial therapy against human filarial parasite Brugia malayi
inferred← citeshttps://doi.org/10.1007/s11033-019-04921-5openalex-snapshot
Decreasing the immunogenicity of Erwinia chrysanthemi asparaginase via protein engineering: computational approach
inferred← citeshttps://doi.org/10.1007/s11064-026-04668-zopenalex-snapshot
Exploring the Therapeutic Potential of N-(3,4-dimethoxy phenyl)-6,7-dimethoxyquinazoline-4-amine (TKM01) in Aluminium-Induced Alzheimer’s Disease-Like Model of Zebrafish
inferred← citeshttps://doi.org/10.1007/s11686-025-01111-1openalex-snapshot
In Silico Identification of Antigenic Peptides and multi-epitope Vaccine Design against Trichomonas Vaginalis
inferred← citeshttps://doi.org/10.1007/s11696-025-04442-5openalex-snapshot
Identification of natural BACE-1 inhibitors for Alzheimer's disease treatment through Advanced receptor-based virtual screening, molecular docking, and dynamic simulations: an in-silico approach
inferred← citeshttps://doi.org/10.1007/s11696-026-04968-2openalex-snapshot
Integrated in silico lead designing approach for azepine derivatives targeting human estrogen receptor α against breast cancer
inferred← citeshttps://doi.org/10.1007/s11696-026-05709-1openalex-snapshot
Quantum chemical and molecular simulation insights into reactivity-selectivity-safety triad of oxicam NSAIDs
inferred← citeshttps://doi.org/10.1007/s11831-026-10505-xopenalex-snapshot
Machine Learning-Enhanced Molecular Dynamics: Current State, Challenges and Perspectives
inferred← citeshttps://doi.org/10.1007/s12013-018-0852-7openalex-snapshot
Induced Mutation Proves a Potential Target for TB Therapy: A Molecular Dynamics Study on LprG
inferred← citeshttps://doi.org/10.1007/s12013-024-01266-0openalex-snapshot
Unveiling therapeutic frontiers: DON/DRP-104 as innovative Plasma kallikrein inhibitors against carcinoma-associated hereditary angioedema shocks - a comprehensive molecular dynamics exploration
inferred← citeshttps://doi.org/10.1007/s12013-024-01489-1openalex-snapshot
Molecular Dynamics Simulation Studies of Beta-Glucogallin and Dihydro Dehydro Coniferyl Alcohol from Syzygium cumini for its Antimicrobial Activity on Staphylococcus aureus
inferred← citeshttps://doi.org/10.1007/s12013-025-01796-1openalex-snapshot
Rational Design of Chlorinated Hydroxyxanthone as Anticancer Agent: Molecular Docking, Molecular Dynamic Simulation, ADMET, One-Pot Synthesis, and In Vitro Evaluation
inferred← citeshttps://doi.org/10.1007/s12039-021-01995-2openalex-snapshot
Artificial intelligence: machine learning for chemical sciences
inferred← citeshttps://doi.org/10.1007/s12155-018-9944-xopenalex-snapshot
Application of Molecular Simulations Toward Understanding Cellulase Mechanisms
inferred← citeshttps://doi.org/10.1007/s12223-024-01190-zopenalex-snapshot
Investigation of potential ascorbate peroxidase inhibitors for anti-leishmaniasis therapy
inferred← citeshttps://doi.org/10.1007/s12247-025-10353-5openalex-snapshot
Targeting Breast Cancer with Polyalthia bullata Compounds: Insights from ADMET, Network Pharmacology, and Molecular Modeling
inferred← citeshttps://doi.org/10.1007/s12247-026-10615-wopenalex-snapshot
Benzimidazole Derivative as a Promising Targeted Therapeutic for Lung Cancer: In-Silico Approaches
inferred← citeshttps://doi.org/10.1007/s12598-025-03432-6openalex-snapshot
Revealing crystal defects induced Kirkendall voiding in Cu/Sn solder joints
inferred← citeshttps://doi.org/10.1007/s12668-026-02852-7openalex-snapshot
Integrative Nanomorphomic Analysis of Biogenic Silver Nanoparticles from Annona muricata Fruit Pulp (AMFP-AgNP) for Targeted Anticancer Applications
inferred← citeshttps://doi.org/10.1007/s13205-023-03635-7openalex-snapshot
In silico screening, ADMET analysis and MD simulations of phytochemicals of Onosma bracteata Wall. as SARS CoV-2 inhibitors
inferred← citeshttps://doi.org/10.1007/s13205-023-03821-7openalex-snapshot
Enhancing temozolomide antiglioma response by inhibiting O6-methylguanine-DNA methyltransferase with selected phytochemicals: in silico and in vitro approach
inferred← citeshttps://doi.org/10.1007/s13205-024-03987-8openalex-snapshot
Salvimulticanol from Salvia multicaulis suppresses LPS-induced inflammation in RAW264.7 macrophages: in vitro and in silico studies
inferred← citeshttps://doi.org/10.1007/s13205-024-04196-zopenalex-snapshot
MRPL24 drives breast cancer metastasis and stemness by targeting c-MYC, BRD4, and STAT3
inferred← citeshttps://doi.org/10.1007/s13237-025-00624-4openalex-snapshot
Computational identification of Mcl-1 inhibitors through molecular docking, ADMET, QSAR, and molecular dynamics simulations: anti-leukemic phytocompounds
inferred← citeshttps://doi.org/10.1007/s13721-020-00236-9openalex-snapshot
De novo modeling and structural characterization of IL9-IL9 receptor complex: a potential drug target for hematopoietic stem cell therapy
inferred← citeshttps://doi.org/10.1007/s13721-021-00334-2openalex-snapshot
In silico chemical profiling and identification of neuromodulators from Curcuma amada targeting acetylcholinesterase
inferred← citeshttps://doi.org/10.1007/s13721-025-00546-wopenalex-snapshot
Transcriptomic dynamics of deletion mutant two-component regulator system of Mycobacterium tuberculosis and machine learning driven novel therapeutic prediction targeting PPE4 protein
inferred← citeshttps://doi.org/10.1007/s13738-020-02058-yopenalex-snapshot
Macromolecular crystallization: basics and advanced methodologies
inferred← citeshttps://doi.org/10.1007/s40203-022-00119-zopenalex-snapshot
Modelling and targeting mitochondrial protein tyrosine phosphatase 1: a computational approach
inferred← citeshttps://doi.org/10.1007/s40203-024-00247-8openalex-snapshot
Antileishmanial natural products as potential inhibitors of the Leishmania pteridine reductase: insights from molecular docking and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1007/s40203-024-00261-wopenalex-snapshot
Discovery, lead identification and exploration of potential oxadiazole derivatives in targeting STAT3 as anti-cancer agents
inferred← citeshttps://doi.org/10.1007/s40203-025-00418-1openalex-snapshot
Targeting Acute Myeloid Leukemia with 1,2,4-triazolo[4,3-b]pyridazine derivatives: a molecular docking, dynamics, and ADMET approach
inferred← citeshttps://doi.org/10.1007/s40203-025-00431-4openalex-snapshot
Pentacyclo-icosan‐19′-one compound from Lawsonia inermis as monkeypox virus H1 phosphatase inhibitor: molecular docking, density functional theory, and molecular dynamics simulation studies
inferred← citeshttps://doi.org/10.1007/s40203-025-00477-4openalex-snapshot
Targeting the alpha-synuclein protein to treat Parkinson's disease using novel inhibitors identified using an integrated computational drug development approaches
inferred← citeshttps://doi.org/10.1007/s40291-025-00780-yopenalex-snapshot
Molecular Dynamics as a Precision Therapy: A Perspective on Epileptic Encephalopathies
inferred← citeshttps://doi.org/10.1007/s40571-023-00677-9openalex-snapshot
Application of the mixed formulation method to eliminate shear-locking phenomenon in the Peridynamic Mindlin plate model
inferred← citeshttps://doi.org/10.1007/s40843-025-3973-9openalex-snapshot
Unraveling the origin of circularly polarized luminescence by first-principles calculations
inferred← citeshttps://doi.org/10.1007/s41050-019-00019-wopenalex-snapshot
Multiscale Molecular Modeling Applied to the Upstream Oil & Gas Industry Challenges
inferred← citeshttps://doi.org/10.1007/s42484-026-00356-xopenalex-snapshot
Quantum-classical generative models for drug design
inferred← citeshttps://doi.org/10.1007/s42770-026-02031-6openalex-snapshot
Pharmacological potential of the marine peptide cyclo(L-phenylalanyl-L-prolyl) against both multidrug-resistant, gram-negative Acinetobacter baumannii and gram-positive Staphylococcus aureus: structure – activity relationship, computational and experimental studies
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20271-9openalex-snapshot
Disorder in Proteins
inferred← citeshttps://doi.org/10.1016/b978-0-12-812364-5.00001-8openalex-snapshot
An Introduction to Computational Phytochemistry
inferred← citeshttps://doi.org/10.1016/b978-0-12-814421-3.00019-1openalex-snapshot
Applications of Computers in Pharmaceutical Product Formulation
inferred← citeshttps://doi.org/10.1016/b978-0-12-816125-8.00021-3openalex-snapshot
In Silico Modeling of FDA-Approved Drugs for Discovery of Therapies Against Neglected Diseases: A Drug Repurposing Approach
inferred← citeshttps://doi.org/10.1016/b978-0-12-820472-6.00214-0openalex-snapshot
Simulating Time-Resolved Dynamics of Biomolecular Systems
inferred← citeshttps://doi.org/10.1016/b978-0-12-821978-2.00138-0openalex-snapshot
Quantum Chemical and Informatics-Based Approaches for Probing Biomolecular Systems Toxicology
inferred← citeshttps://doi.org/10.1016/b978-0-12-822312-3.00009-6openalex-snapshot
Design and Discovery of Kinase Inhibitors Using Docking Studies
inferred← citeshttps://doi.org/10.1016/b978-0-323-85681-2.00005-7openalex-snapshot
Molecular docking and dynamics simulations of novel drug targets
inferred← citeshttps://doi.org/10.1016/b978-0-323-90264-9.00013-1openalex-snapshot
Computational techniques to study protein dynamics and conformations
inferred← citeshttps://doi.org/10.1016/b978-0-323-90608-1.00003-4openalex-snapshot
Structure-based drug design (SBDD)
inferred← citeshttps://doi.org/10.1016/b978-0-323-91925-8.00015-6openalex-snapshot
Computer-aided modeling for rational design of molecularly imprinted polymers
inferred← citeshttps://doi.org/10.1016/b978-0-323-95161-6.00008-4openalex-snapshot
Theories and radial distribution function of MD and MC simulations
inferred← citeshttps://doi.org/10.1016/b978-0-323-99998-4.00003-1openalex-snapshot
Biological effects of material mechanics and its application in soft tissue regeneration
inferred← citeshttps://doi.org/10.1016/b978-0-443-14131-7.00008-0openalex-snapshot
Characterization of polymer and two-dimensional nanocomposites: a molecular dynamics approach
inferred← citeshttps://doi.org/10.1016/b978-0-443-15457-7.00001-0openalex-snapshot
Deciphering the scope of in silico screening of novel natural lead molecules against putative molecular targets of multidrug-resistant bacterial pathogens
inferred← citeshttps://doi.org/10.1016/b978-0-443-18598-4.00003-xopenalex-snapshot
Recent developments, strategies and challenges of integrated computational methodologies in advanced ceramic materials
inferred← citeshttps://doi.org/10.1016/b978-0-443-21870-5.00007-8openalex-snapshot
Artificial intelligence in respiratory diseases with special insight through bioinformatics
inferred← citeshttps://doi.org/10.1016/bs.apcsb.2020.06.002openalex-snapshot
Current advances on the development of BET inhibitors: insights from computational methods
inferred← citeshttps://doi.org/10.1016/bs.apha.2025.01.007openalex-snapshot
Molecular dynamics simulations: Insights into protein and protein ligand interactions
inferred← citeshttps://doi.org/10.1016/bs.mie.2024.01.019openalex-snapshot
Structural studies of catalytic peptides using molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/bs.pmbts.2019.12.006openalex-snapshot
How to learn from inconsistencies: Integrating molecular simulations with experimental data
inferred← citeshttps://doi.org/10.1016/j.abb.2023.109761openalex-snapshot
Identification of potential inhibitors against E.coli via novel approaches based on deep learning and quantum mechanics-based atomistic investigations
inferred← citeshttps://doi.org/10.1016/j.aca.2019.02.024openalex-snapshot
Staring at protein-surfactant interactions: Fundamental approaches and comparative evaluation of their combinations - A review
inferred← citeshttps://doi.org/10.1016/j.aca.2021.338861openalex-snapshot
Modelling approaches for chiral chromatography on polysaccharide-based and macrocyclic antibiotic chiral selectors: A review
inferred← citeshttps://doi.org/10.1016/j.actatropica.2024.107338openalex-snapshot
Repurposing FDA approved drugs against Sterol C-24 methyltransferase of Leishmania donovani: A dual in silico and in vitro approach
inferred← citeshttps://doi.org/10.1016/j.arabjc.2022.104101openalex-snapshot
Synthesis and greener pastures biological study of bis-thiadiazoles as potential Covid-19 drug candidates
inferred← citeshttps://doi.org/10.1016/j.arabjc.2022.104334openalex-snapshot
Pharmacophore model-aided virtual screening combined with comparative molecular docking and molecular dynamics for identification of marine natural products as SARS-CoV-2 papain-like protease inhibitors
inferred← citeshttps://doi.org/10.1016/j.arabjc.2023.104692openalex-snapshot
Exploring the interaction between 3-D structure of TLR 9 and prostaglandin analogues
inferred← citeshttps://doi.org/10.1016/j.arabjc.2024.105798openalex-snapshot
Green synthesis, density functional theory (DFT), molecular docking, molecular dynamics simulation and biological activity of 1,2,3,4-tetrahydropyrimidine-5-carbonitrile derivatives as PLA2 and proteinase K inhibitors
inferred← citeshttps://doi.org/10.1016/j.arabjc.2024.105995openalex-snapshot
Machine learning approaches in designing anti-HIV nitroimidazoles: 2D/3D QSAR, kNN-MFA, docking, dynamics, PCA analysis and MMGBSA studies
inferred← citeshttps://doi.org/10.1016/j.asej.2023.102564openalex-snapshot
A numerical study of initial pressure effects on the water/silver nanofluid interaction with SARS-CoV-2 structure; a molecular dynamics method
inferred← citeshttps://doi.org/10.1016/j.bbagen.2025.130825openalex-snapshot
Computational modelling of olfactory receptors
inferred← citeshttps://doi.org/10.1016/j.bbamem.2016.02.039openalex-snapshot
Encapsulated membrane proteins: A simplified system for molecular simulation
inferred← citeshttps://doi.org/10.1016/j.biochi.2018.06.024openalex-snapshot
G-quadruplex virtual drug screening: A review
inferred← citeshttps://doi.org/10.1016/j.bioorg.2023.106910openalex-snapshot
Synthesis, molecular modeling Insights, and anticancer assessment of novel polyfunctionalized Pyridine congeners
inferred← citeshttps://doi.org/10.1016/j.bioorg.2024.107292openalex-snapshot
Induction of breast cancer cell apoptosis by novel thiouracil-fused heterocyclic compounds through boosting of Bax/Bcl-2 ratio and DFT study
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108677openalex-snapshot
Design, synthesis, and molecular modeling of new 1,2,4-triazole-containing indole compounds as aromatase antagonists for the treatment of breast cancer
inferred← citeshttps://doi.org/10.1016/j.bioorg.2025.108959openalex-snapshot
Synthesis, Larvicidal Activity, and In Silico Mechanistic Insights of Novel Polyfunctionalized Pyridine Derivatives Against Culex pipiens L.
inferred← citeshttps://doi.org/10.1016/j.biopha.2022.113155openalex-snapshot
Exploration of novel ligands to target C-C Motif Chemokine Receptor 2 (CCR2) as a promising pharmacological treatment against traumatic brain injury
inferred← citeshttps://doi.org/10.1016/j.biotechadv.2021.107696openalex-snapshot
Computational design of enzymes for biotechnological applications
inferred← citeshttps://doi.org/10.1016/j.biotechadv.2022.108009openalex-snapshot
Fast approximative methods for study of ligand transport and rational design of improved enzymes for biotechnologies
inferred← citeshttps://doi.org/10.1016/j.bmc.2020.115718openalex-snapshot
Novel 2-amino-1,4-naphthoquinone hybrids: Design, synthesis, cytotoxicity evaluation and in silico studies
inferred← citeshttps://doi.org/10.1016/j.bmc.2022.116614openalex-snapshot
Structural modification aimed for improving solubility of lead compounds in early phase drug discovery
inferred← citeshttps://doi.org/10.1016/j.bmcl.2021.128341openalex-snapshot
HSymM-guided engineering of the immunodominant p53 transactivation domain putative peptide antigen for improved binding to its anti-p53 monoclonal antibody
inferred← citeshttps://doi.org/10.1016/j.bpc.2024.107230openalex-snapshot
Dissecting the effect of ALS mutation S375G on the conformational properties and aggregation dynamics of TDP-43370-375 fragment
inferred← citeshttps://doi.org/10.1016/j.bpj.2021.10.017openalex-snapshot
hdANM: a new comprehensive dynamics model for protein hinges
inferred← citeshttps://doi.org/10.1016/j.bpj.2022.12.022openalex-snapshot
The development of nucleic acids force fields: From an unchallenged past to a competitive future
inferred← citeshttps://doi.org/10.1016/j.carbpol.2018.09.032openalex-snapshot
Comparative molecular dynamic simulation study on the use of chitosan for temperature stabilization of interferon αII
inferred← citeshttps://doi.org/10.1016/j.cbi.2021.109766openalex-snapshot
Investigation of microcystin conformation and binding towards PPP1 by molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.cbi.2025.111372openalex-snapshot
Conformation and binding of 12 Microcystin (MC) congeners to PPP1 using molecular dynamics simulations: A potential approach in support of an improved MC risk assessment
inferred← citeshttps://doi.org/10.1016/j.ceja.2025.100731openalex-snapshot
Applications of molecular dynamics in nanomaterial design and characterization - A review
inferred← citeshttps://doi.org/10.1016/j.ceramint.2025.03.442openalex-snapshot
Crystal growth and structural evolution in Lithium aluminosilicate glass-ceramics from molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2022.136342openalex-snapshot
Toxicity evaluation of microplastics to aquatic organisms through molecular simulations and fractional factorial designs
inferred← citeshttps://doi.org/10.1016/j.cis.2024.103283openalex-snapshot
Wettability of rock minerals and the underlying surface forces: A review of the implications for oil recovery and geological storage of CO2
inferred← citeshttps://doi.org/10.1016/j.cjche.2019.12.011openalex-snapshot
The effect of ZIF-90 particle in Pebax/Psf composite membrane on the transport properties of CO2, CH4 and N2 gases by Molecular Dynamics Simulation method
inferred← citeshttps://doi.org/10.1016/j.cma.2025.118230openalex-snapshot
Molecular dynamics enabled data-driven modeling of constitutive behavior and failure in composite materials
inferred← citeshttps://doi.org/10.1016/j.cobme.2021.100350openalex-snapshot
Mathematical models of fibrin polymerization: past, present, and future
inferred← citeshttps://doi.org/10.1016/j.cocom.2022.e00655openalex-snapshot
Effect of chiral angle and chiral index on the vibration of single-walled carbon nanotubes using nonlocal Euler-Bernoulli beam model
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.109601openalex-snapshot
Insights into the miscibility of polymethyl methacrylate (PMMA) and nile blue oxazone (NBO) flurophores: tacticity and chain length aspects
inferred← citeshttps://doi.org/10.1016/j.commatsci.2020.110187openalex-snapshot
Extraction of material properties through multi-fidelity deep learning from molecular dynamics simulation
inferred← citeshttps://doi.org/10.1016/j.commatsci.2025.114111openalex-snapshot
Review of molecular dynamics simulation in extraction metallurgy
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.107105openalex-snapshot
An integrated in silico screening strategy for identifying promising disruptors of p53-MDM2 interaction
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2021.107490openalex-snapshot
In silico and in vitro assessment of androgen receptor antagonists
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2023.107873openalex-snapshot
A computational study of structural analysis of Class I human glucose-6-phosphate dehydrogenase (G6PD) variants: Elaborating the correlation to chronic non-spherocytic hemolytic anemia (CNSHA)
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2024.108172openalex-snapshot
E-pharmacophore and deep learning based high throughput virtual screening for identification of CDPK1 inhibitors of Cryptosporidium parvum
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2021.104808openalex-snapshot
Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand- and structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.compbiomed.2025.110443openalex-snapshot
Disruption of Hsp70.14–BAG2 Protein–Protein interactions using deep Learning–Driven peptide design and molecular simulations
inferred← citeshttps://doi.org/10.1016/j.compgeo.2019.05.001openalex-snapshot
On the use of discrete element method for multi-scale assessment of clay behavior
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2021.125605openalex-snapshot
Coarse grained modeling of nanostructure and asphaltene aggregation in asphalt binder using dissipative particle dynamics
inferred← citeshttps://doi.org/10.1016/j.conbuildmat.2022.129166openalex-snapshot
A molecular dynamics simulation study on enhancement of thermal conductivity of bitumen by introduction of carbon nanotubes
inferred← citeshttps://doi.org/10.1016/j.cpan.2024.11.001openalex-snapshot
Advancing pharmaceutical research: A comprehensive review of cutting-edge tools and technologies
inferred← citeshttps://doi.org/10.1016/j.cpc.2019.01.005openalex-snapshot
gen.parRep: A first implementation of the Generalized Parallel Replica dynamics for the long time simulation of metastable biochemical systems
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.02.017openalex-snapshot
The ecological roles of microbial lipopeptides: Where are we going?
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.04.020openalex-snapshot
How to assess the structural dynamics of transcription factors by integrating sparse NMR and EPR constraints with molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.csbj.2021.06.034openalex-snapshot
Structure-based in silico approaches for drug discovery against Mycobacterium tuberculosis
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