Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules…
Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules…
Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binds to a drug target and prioritize top ligands from a SBVS…
In this study, we applied advanced deep learning technology to create a deep convolutional generative adversarial network (DCGAN) named DRUGAN for the _de novo_ design of druglike molecules with properties similar to known drugs…
Electrostatic interactions are of fundamental importance for the structures and functions of biomolecules. Their accurate modeling is crucial in the design and development of physical models in computational studies of biomolecules…
Molecular dynamics (MD) simulations play a vital role in amyloid aggregation study that is crucial to the therapeutic agent development for Alzheimer’s Disease. The accuracy of MD simulation results strongly depends on the force field (FF) employed…
Structure-based virtual screenings (SBVSs) play an important role in drug discovery projects. However, it is still a challenge to accurately predict the binding affinity of an arbitrary molecule binding to a drug target and prioritize top ligands from a SBVS…
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…
mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Design and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India
mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Design and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India
mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Design and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India
In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…
mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
Design and synthesis of ultrasensitive SERS imaging probes in biologically Raman silent region, Department of Chemistry, Sacred Heart College,Kochi,India
In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…
mRNA vaccine has become a major weapon against the COVID-19 pandemic. Owing to its excellent features, especially the participation of protein translation without entering into the nucleus thus avoiding gene integration, mRNA vaccines have become an emerging hot research area…
In a complete amyloid aggregation, monomeric peptides/proteins first form soluble oligomers, following by the formation of large pre-fibrillar and mature fibrillar structures. Both amyloid oligomers and fibrils were found to be toxic to human neural cells…
Drug resistance on antibiotics is one of the most critical problems threatening global public health. The large conductance mechanosensitive channel (MscL) is a membrane protein functioning as a valve, which is found to be widely distributed in many pathogenic bacteria…
Molecular mechanics Poisson−Boltzmann surface area (MM/PBSA) and molecular mechanics generalized Born surface area (MM/GBSA) are two widely developed end-point methods to predict the free energy of protein-ligand binding, due to their ability to achieve a good compromise between computational cost…
Machine learning is being increasingly utilized in different research fields for its capability to gather vast quantities of data and then generate a series of prediction models for new input…
The double exponential (DE) potential is proposed to describe van der Waals (VDW) interaction. Its flexibility in functional shape and no singularity at zero distance make it advantages in molecular simulation…
We systematically studied the energy distribution of bioactive conformations of small molecular ligands in their conformational ensembles using ANI-2X, a machine learning potential, in conjunction with one of our recently developed geometry optimization algorithms, known as conjugate gradient with…
The Poisson-Boltzmann Surface Area (PBSA) model was extensively used to predict solvation free energy (SFE) and protein-ligand binding free energies, as well as to study protein folding…
Physiologically based pharmacokinetic (PBPK) modeling is a valuable computational tool that characterizes the pharmacokinetics (PK) and/or toxicokinetics (TK) profiles…
The interactions between ligands and macromolecules such as proteins or nucleic acids, hold significance across a wide spectrum of cellular and biological processes…
The accurate representation of the nonlinear polarization energy, -αE2/2, within polarizable force fields mandates a comprehensive depiction of all electrostatic fields, accounting for contributions from both short-range and long-range interactions…