Project Team: Dr. Santanu Chaudhury, Dr. Mayank Vatsa, Dr. Richa Singh, Dr. Deepak Misra, Dr. Rajendra Nagar
Project Title: AI driven diagnostics using X-ray and CT-images of lungs
Key Problem on COVID 19 You are Addressing:
With increasing numbers of COVID-19 in the country, it is important to increase the number of individuals getting tested so that appropriate measures can be taken. Due to the mismatch in the availability of kits and the number of individuals to be tested, it is important that we find additional accurate ways of testing and screening. This project aims to address the problem of COVID-19 detection using multimodal cues such as chest x-ray images (CXR), CT images, and breathing rate of the individuals.
We further aim at the prognosis of the coronavirus infection based on the multimodal cues such as X-Ray images, X-Ray reports, and the treatment given to the patients. Our main goal is to predict the infection level and whether a patient will require the ventilator or can be treated using the medicines only based on the longitudinal analysis of the X-Ray images and the reports.
Current Status on that Problem:
Worldwide researchers are attempting to find fast and accurate methods of detecting COVID19. Multiple countries have released small databases containing chest x-rays, CT images, and associated anonymized patient data. We have access to several publicly available datasets which include chest x-ray images of healthy participants, patients with pneumonia, and patients with COVID-19. Currently, we have the baselines results for segmentation as well as prediction. We are now improving the algorithm to incorporate domain specific information, such as segmentation, alignment, and extracting the region of interest. We are also collaborating with radiologists to incorporate domain information and validate the findings and results.
For prognosis, we are in the process of building predictive machine learning models for the task and also collaborating with hospitals to obtain anonymized patient data.
Approach for solving that problem:
Diagnostics using X-Ray: We aim to detect the COVID-19 disease with chest x-ray images using a hierarchical approach. The first step is to segment and align the input image using a canonical form followed by classification and prediction. The classification pipeline is a two-stage pipeline in which the first step is to classify the healthy and unhealthy chest x-ray images. If the output result is unhealthy, the next step is to detect whether the chest x-ray images have symptoms of pneumonia or not.
Estimating Breathing Rate using Videos: We aim to use videos captured using RGB imaging devices to estimate the breathing rate of an individual. This can also be extended to (touchless) monitor heart rate and predict the pulse rate of the individual.
Prognosis: We will build a predictive model from the longitudinal multimodal data of the patients infected by the coronavirus for the prognosis of the coronavirus infection. For this purpose, we will use longitudinal X-ray images and reports of the COVID-19 patients to build a deep neural network. Then, given the X-Ray data of a patient for the current day or last few days, we will use the model to predict the level of lung infection for the subsequent days. We will further extend the proposed predictive model to determine the treatment which results in the fastest recovery.
Key reference:
TimeLine (12/18 Months): 12 months
Project Title: Design and Development of Face Shield for COVID-19 Health workers
PI of Project Team: Dr. Kaushal A Desai
Key Problem on COVID 19 You are Addressing: Face shield is a Personal Protective Equipment (PPE) used by the most of healthcare workers (e.g., medical, dental, veterinary) for protection of the facial area and associated mucous membranes (eyes, nose, mouth) from splashes, sprays, and spatter of body fluids. The face shield is not used alone, but in conjunction with other protective equipment and are therefore classified as adjunctive PPEs. The usage of face shield along with masks can enhance safety of healthcare works while attending Covid-19 patients. With considerable increase of Covid-19 in various parts of the country, there is a significant shortage of PPEs within the country. Also, the majority of activities related to design and development of PPEs is carried out in the developed countries and there are limited manufacturers in the country. The present work involves the design and development of face shields for Covid-19 health workers using manufacturing equipment easily available with SMEs and MSMEs. The work aims to develop a prototype at TRL-3 with the user feedback and provide assistance to SME to carry out mass manufacturing of face shields as a part Jodhpur City Knowledge and Innovation cluster.
Current Status on that Problem:
The institute transferred the technology to M/s. Iscon Surgicals Ltd., Jodhpur, one of the leading surgical equipment manufacturing industry and jointly transforming this prototype to a commercially viable solution under City Knowledge and Innovation Cluster initiative of Government of India.
Approach for solving that problem and brief methodology:
Stage 1: Concept Development and Prototype Design (3-D Printing facility at IIT Jodhpur): The design of a face shield to protect health workers from Covid-19 was conceived by Automated Manufacturing research group at IIT Jodhpur using Computer Aided Design (CAD) tools. The designers printed few prototypes in the initial stage to examine the ergonomic comfort for the users, feasibility of indexing, ease of manufacturing and assembly etc. The discussion level prototypes were printed using FDM 3-D printers at IIT Jodhpur. In the subsequent stage, 50 such prototypes were fabricated using 3-D printing and assembled at the institute. These prototypes were supplied to the district covid-19 administration for the user feedback and assessment. One of the commercially viable option for mass production can be plastic injection molding process which is available with the most of plastic manufacturers across the country.
Stage 2: Commercially viable solution at mass scale (M/s. Iscon Surgicals Ltd.)
The injection molding is universally accepted solution for the mass production of highly accurate plastic components at a mass scale. The machine injects molten polymer at higher pressure into die/s forming mold cavity i.e. inverse of the desired shape. The dies are usually manufactured from high temperature materials e.g. tool steel. The process requires development of the injection molding dies using the CAD model. It would also necessitate the design of gating system and runner components for the die. The dies can be machined using high speed CNC machining or EDM set up. Once dies are fabricated, it can be mounted on the injection molding set up for the standard process cycle. This would be followed by trimming of gating and runner system components as well as manual/automated fixing of plastic sheet and thread/velcro.
Time Line (12/18 Months):
The product is of immediate need for the healthcare workers and will be available in the commercial market within next few weeks.
PI: Dr. Sushmita Jha
Title: Scale up to scale COVID
Key Problem on COVID 19 You are Addressing:
While University/ Institute research students and faculty are adept in technologies for COVID detection and management, they should be supported with programmable solutions to hasten lab processes and for patient management. We have created such a web based solution.
Current Status on that Problem:
So far, the frontline response to the SARS-CoV-2 outbreak has been polymerase chain reaction (PCR) testing. Currently RT-PCR is the gold standard for diagnosing SARS-CoV-2 infection.
Current advantages of scaling up SARS-CoV-2 RT-PCR are, 1. Large amounts of PCR primers can be produced in short time. 2. There is a large pool of untapped RT-PCR machines housed in biological sciences laboratories of Universities and research institutions. 3. PhD students and faculty are amply trained to adapt SARS-CoV-2 RT-PCR assay on their machines. 4. During pandemic, University/ Research institute campuses are vacated, thereby making their premises conducive to setup processes related to infected patients and sample management. 5. Universities and research institutes are spread all across the country which enhances accessibility for affected individuals. It also simplifies logistics when compared to few large centralized facilities in the country.
We propose that our solutions will galvanize multiple existing biology labs into dispensing SARS-CoV-2 RT PCR tests.
Approach for solving that problem:
While University/ Institute research students and faculty are adept in the technology, they should be supported with programmable solutions to hasten lab processes and for patient management. We have created web based solutions to help them with 1. Establishing eligibility of an affected individual for SARS-CoV-2 RT-PCR test. 2. Tools to help them design primers and perform entire PCR in silico, before translating them into wet lab. 3. Setting up the assay system and lab math. 4. Automated reporting based on Ct values of controls and test sample. 5. We have come up with an innovative way to build mobile BSL3 facility in short period of time, frugally. While majority of biological sciences labs have laboratory equipment and trained personnel, BSL3 facility at their premises is still uncommon. Our innovation will scale up BSL3 construction in a very short period of time, frugally.
Very Brief Methodology or Technique:
Various point of care (POC) tests and devices are in the offing, however currently we are not in an “either-or” situation. Both SARS-CoV-2 RT-PCR and POC tests need to run simultaneously. While POCs are rapid, these tests tend not to be definitive. This is the biggest challenge with immunoassays. Thus, one way to work could be to use rapid POC tests at community level while SARS-CoV-2 RT-PCR, to make confirmative diagnosis for POC positive cases.
We propose that our solutions will galvanize multiple existing biology labs into dispensing SARS-CoV-2 RT PCR tests.
Key reference:
website: https://sites.google.com/view/alwaystest/home
Time Line (12/18 Months): 12-18 months
PI: Dr. Ravi K. R.
Title: Development of Anti-microbial Superhydrophobic Coating on Personal Protective Equipment (PPE) to combat COVID-19
Key Problem on COVID 19 You are Addressing: According to a WHO study report, the COVID-19 virus spreads primarily by inhaling of respiratory droplets and touching of respiratory droplets sticking on other objects. To control this, N95 facemasks and other personal protective equipment have been used. Research results show that three-tier surgical masks and other personal protective equipment are only effective when hydrophobic and dry. The results of the study show that N95 facemasks are moistened by the accidental splashing of blood or fluid from the patient, and by sweat or respiratory droplets from the wearer. All these activities give birth to infectious agents that used to contaminate on the surface of the mask, making easy access for micro-organisms to enter into the body, which restricts its reusability and durability. Besides, the COVID-19 droplet diameter is around 5-10 µm, which is much smaller than the pore size of facemask 16-50 µm. Therefore, the virus is likely to spread through the facemask pores of the person treating the patient through breathing. Since the availability of PPE is so low globally, increasing their durability, reusability and protection capacity plays an important role in controlling coronavirus, so the current research is trying to address these issues.
Current Status on that Problem:
Our research team has already developed a water-repellent and blood repellent coating on fabric and metal surfaces at the laboratory level. Video for the same is attached to this email. To improve protection against respiratory droplets containing Covid 19 viruses, the same technology will be extended to N95 facemask and other personal protective equipment for large-scale applications.
Approach for solving that problem: The objective of present study is to develop nanotechnology based hybrid antimicrobial superhydrophobic coating to enhance protection, durability and reusability of Personal Protective Equipment (PPE). Nanoparticles (e.g., silver, copper oxide) containing antimicrobial coating can protect from bacteria, thereby enhancing the durability and reuse of personal protective equipment (PPE). Anti-adhesive superhydrophobic coating of personal protective equipment (PPE) can provide excellent protection against coronavirus by repelling the respiratory droplets, body fluids, blood, and sweat. It can also enhance the life cycle time of Personal Protective Equipment (PPE).
Very Brief Methodology or Technique:
Key reference: 1. Gadi Borkow, Steve S. Zhou, Tom Page, Jeffrey Gabbay, A Novel Anti-Influenza Copper Oxide Containing Respiratory Face Mask.
Time Line (12/18 Months): 12 Months
Title: Development of light activatable quantum dot impregnated antiviral paint
Team: Dr. Indranil Banerjee (PI), and Dr. Raviraj Vankayala (Co-PI)
Problem statement on COVID 19: The project aims to develop an antiviral paint for the hospitals, diagnostic centre and public areas to reduce the spread of COVID 19. The proposed antiviral paint will facilitate the adsorption of the virus on the painted surface and subsequently damage/degrade the virus via in situ ROS production under normal white light.
Current Status on that Problem: There is a growing need of antiviral and antibacterial painting in hospitals and public areas for effective prevention of the spreading of infection. To meet this growing demand, nanotechnology has been explored by different research groups and industries. Silver nanoparticles embedded paint was demonstrated as biocidal coatings for decontamination of surfaces in hospitals1. HeiQ (A Swiss Technology firm) has developed vesicle and silver based coating technology for reducing virus infections including human corona virus in year 2020 during the outbreak of COVID-19 (SARS-CoV2). Another promising approach in this regard could be the use of reactive oxygen species (ROS) producing nanoparticles. It has been demonstrated that carbon quantum dot (CQDs) exhibited antiviral activity to human norovirus virus-like-particles by generating ROS2 .
Approach for solving that problem: Here we have proposed the development of metal ion-decorated carbon quantum dots (M-CQDs) based antiviral paint. Upon light activation (preferably room light), M-CQD will produce highly reactive oxygen species (ROS) on surface of the walls. That ROS will damage the viral proteins and, leading to the effective disinfection/decontamination of walls/surfaces. Presence of selective metal ions in M-CQDs will enhance the trapping of the virus particle on the wall and will facilitate the virus damage/ degradation by bringing the virus to the close proximity of the ROS source. The advantages of using M-CQDs are (i) its superior light absorbing capabilities; and (ii) highly resistant to photodegradation/photobleaching, so that it can produce ROS over a significant period of time.
Objectives: (1) Preparation of light activatable M-CQDs using chip precursors through green synthesis, (2) Quantification and characterization of ROS production, (3) Preparation of M-CQDs impregnated paints ant its antiviral and antibacterial efficacy studies.
Very Brief Methodology or Technique: M-CQDs will be prepared using a domestic microwave oven with naturally available precursors in presence of selective metal ions. M-CQDs will be subjected to various spectroscopic and microscopic characterizations. Light induced ROS generation by M-CQD will be quantified using DCFH-DA assay and will be characterized by fluorimetry. Furthermore, M-CQDs will be impregnated into the paint matrix and the production of ROS will be validated. The M-CQD impregnated paints will be coated on selective surfaces and will be subjected for antiviral and antibacterial activities.
Key reference: 1. Kumar et al., (2008) Silver-nanoparticle-embedded antimicrobial paints based on vegetable oil. Nat. Mater. 7, 236–241. 2. Tong et al., (2020) Glycyrrhizic acid based carbon dots with high antiviral activity by multisite inhibition mechanisms. Small, 16, 1906206.
Timeline: The proposed project will be carried out for 12 months duration.
Title: Low Cost Reusable Marble Dust Appended Composite Ceramic Porous Mask for Air Purification
PI: Dr. Anand Plappally, CETSD, Co-PIs- Dr Ravi K. R., Narayanan V., Singh, K (AIIMS) and Student: Yogesh Sharma, Dated 04 April 2020.
Key Problem on COVID 19 You are Addressing: Disadvantages of present masks (N95, clinical and others)
Current Status on that Problem:
Approach for solving that problem:
Low weight porous ceramics-based respirators or masks are used to alleviate many airborne respiratory diseases and control their spread [Zare et al., 2019].
Very Brief Methodology or Technique:
Key reference:
Time Line (12/18 Months): 18 months
Title: CoViDoc - A platform to connect patients with hospitals/doctors in contactless mode
Team Details: Dr. Sumit Kalra, Assistant Professor & Mr. Kunal Tawatia, BTech. Department of Computer Science and Engineering, IIT Jodhpur; Dr. Kuldeep Singh, Dean Academics, AIIMS Jodhpur
Key Problem:
Due to the highly contagious nature of coronavirus, there is a need to connect patients and doctors in a contactless manner.
Current Status:
We are ready with first version of our proposed platform with basic feature of connecting patients with doctors using a chatbot
WebApp Prototype: https://covid.iitj.ac.in/
Mobile Apps are ready for Android and iOS platforms
Approach:
CoViDoc is a multipurpose platform with the following key features:
Time Line: 5 Months
Title: Food Products Sterilization using UV Light to fight COVID-19
Team Members: Dr Ram Prakash, Coordinator, Dr Anand Krishnan Plappally, Dr Neha Jain and Dr Deepak Fulwani
Key Problem on COVID 19 You are Addressing: Health of the people is primarily related to food quality, which is a sensory property that includes nutritional value (nutrient content), health benefit (functional ingredient) or safety (chemical, physical, biological), appearance and taste. The food industry continually seeks innovative technologies and approaches to improve both food production and processing methods. Apart from the competitive advantages such innovation may bring, the industry faces a global challenge of ensuring food security for a rapidly growing population. Food by its nature and production means is prone to microbial and/or pest contamination. Consumers demand for the improvement of food quality with the main focus on reducing the amount of preservatives and other chemical contents of minimally processed, prepacked, ready-to-eat food items, such as, herb, seeds, fruits and vegetables, salads, etc. It is necessary to attend to the food safety starting from the acquisition of raw-food materials to the food consumption by the consumers at this critical time of COVID-19 threat. In this project an effort will be made especially on the food products sterilization through processing using ultra-violet (UV) light technology to help a common man.
Current Status on that Problem:
India has worse management foods and COVID-19 has created a huge challenge. To best of our knowledge, in India, the burden of food-borne disease is not known. Food-borne illnesses are of two types; (i). Food-borne infections – caused by consuming foods or liquids contaminated with bacteria, viruses, or parasites and (ii). Food-borne intoxications – caused by consuming foods or beverages already contaminated with a toxin. Food production and packaging processes are, therefore, required immediate assistance in India for general wellness and we hereby propose to support Indian food industry and hospitals by developing indigenous UV conveyor belt sterilization system.
Approach for solving that problem: Our proposed ultraviolet conveyor belt sterilisation system will be able to deliver anti-microbial protection and may improve overall enzyme production (which would allow to defend better against bacteria, mould, viruses, and other shop-borne issues). The proposed system will have Typical System Dimensions: 4 ft (L) x 1.5 ft (W) x 5 ft (H adjustable). Conveyor belt width will be such that it will be able to sterilize products from all 4 sides. We will use commercial UV-lamps and an impact assessment analysis will be carried out. We may also have UV reflectors (inner box mirrors of TiO2 coated plate), which can increase the UV-sterilization efficiency further. We would also have UV lamp adjustable height and forced wind combination exhauster as per the requirement and environmental safety. We may also have variable mesh belt speed and in-built automation and control with over-protection, fault alarm, automatic timer, etc.
Very Brief Methodology or Technique: Using standard UV-light sterilization process with system design and laboratory practices, we will build the system and will test this steriliser on various kinds of food products and packaging systems, including fruits, vegetables, grains, etc.
Key reference:
Time Line (12/18 Months): 1 Month
Title: A UV-light Sterilization System to treat N95 Filtering Face-mask Respirators for reuse
Team Members:
Dr Ram Prakash, Coordinator, Dr Shankar Manoharan, Dr Neha Jain, Dr Kaushal A. Desai, Dr Suril V. Shah, Dr Ankur Gupta, Dr Deepak Fulwani, Dr S.C. Bose, Dr V. Narayanan, Dr Somnath Ghosh and AIIMS Team.
Key Problem on COVID 19 You are Addressing: COVID-19 virus has spread rapidly throughout the world bringing an epidemic-like situation. Given the lack of an efficacious vaccine and also dangerous shortage of personal protective equipment, the global population has been hit hard by the current coronavirus outbreak. The most common respiratory protection device used in healthcare settings is the disposable N95 filtering face-piece respirator (FFR). However, infection control procedures typically call for disposable FFRs to be discarded after a single use to avoid cross-contamination. This means that a pandemic of a disease such as COVID-19, SARS CoV, Influenza would require a huge number of FFRs to protect healthcare workers from airborne transmissions. One possible way to meet the need for FFRs during a pandemic would be to reuse them and even a small number of reuses would greatly expand the available pool of disposable respirators. In this project we have propose to develop and optimize a prototype sterilizing system made up of 254 nm UV-lamps and Class II biological safety cabinet for effective disinfection of disposable respirators in a protective environment.
Current Status on that Problem:
There are many control techniques that could reduce risk from viral infection on surfaces, including heat sterilization [1], chemical disinfectants [2] and ultraviolet germicidal irradiation [3]. However, many surface materials cannot be heat sterilized and might be damaged by chemical disinfection [4]. In most disinfectants, UV-light is well recognized as an effective method for inactivating microorganisms without any damage to the surface (cold technique) [3,5]. Therefore, in order to support the supply chain of N95 Filtering Face-mask Respirators in India, we hereby propose to develop a prototype system for the reuse of FRRs through UV-light sterilization in a protective environment.
Approach for solving that problem:
Very Brief Methodology or Technique:
Key reference:
Time Line (12/18 Months): 1 Month
Title: Curcumin-CNT based Polymer Composites for Low-Cost and Reusable Antiviral Textile
Team: Dr. Deepak Arora (PI), Associate Professor, and Dr. Pradip K. Tiwari (Co-PI), Professor, Department of Chemical Engineering, and Dr. Raviraj Vankayala (Co-PI), Assistant Professor, Department of Bioscience and Bioengineering, Indian Institute of Technology Jodhpur, Karwar 342037. Email: deepakarora@iitj.ac.in; pradiptewari@iitj.ac.in; rvankayala@iitj.ac.in
Problem on COVID 19 You are Addressing: The project focuses on the development of a novel low-cost reusable antiviral textile based on CNT-Curcumin. Such a textile can be used for manufacturing of a variety of PPEs such as face mask and HazMat clothings. The textile will be designed to be washable for longevity as well as reusability.
Approach for solving that problem: Curcumin and CNTs were known to exhibit antiviral and antibacterial properties individually. However, the development of Curcumin-CNT polymer nanocomposites for reusable antiviral and antibacterial textile has not been demonstrated. Therefore, this proposal presents a timely technology. The overall schematic process is shown in Figure 1. The specific objectives of the proposed project are: (1) Fabrication of carboxylic acid functionalized CNTs; (2) Optimize and characterize the Curcumin loading efficiency on the surface of CNTs; (3) Fabrication of Curcumin-CNT-PET composites via physical mixing process; (4) Antiviral and antimicrobial studies of Curcumin-CNT-PET composites; (5) Development of a prototype: low-cost and reusable Curcumin-CNT-PET antiviral and antibacterial mask.
Very Brief Methodology or Technique: Curcumin will be isolated from readily available natural herb turmeric and CNTs will be purchased from a commercial source. Briefly, CNTs will be refluxed in the acid mixture (3:1 volume ratio of H2SO4 and HNO3) at 70oC for 6 hrs. The mixture is washed and centrifuged using deionized water to obtain carboxylic acid functionalized CNTs. Curcumin will be decorated onto the surface of acid functionalized CNTs via ultrasonication process and unbound curcumin will be removed via centrifugation. The Curcumin loading efficiency will be validated using UV-visible absorption spectroscopy. Curcumin-CNT-PET composites will be prepared and subjected to various mechanical and morphological characterizations. Furthermore, the composite will be tested for its antiviral and antibacterial activities. Finally, the Curcumin-CNT-PET composite resulting in maximum antiviral efficacy will be used for the development of face mask as a prototype.
Key reference: Li Z, Luo G, Wei F, Huang Y (2006) Microstructure of carbon nanotubes/PET conductive composites fibers and their properties, Composites Science and Technology 66, 1022-1029.; Li H, Zhang N, Hao Y, Wang Y, Jia S, Zhang H, Zhang Y, Zhang A (2014) Formulation of curcumin delivery with functionalized single-walled carbon nanotubes: characteristics and anticancer effects in vitro, Informa Healthcare, Drug Delivery 21(5), 379-387.
Timeline: The proposed project will be carried out for 18 months duration.
Title: Molecular Level Insights into the Stability and Dynamics of SARS-CoV-2 Spike Glycoprotein Using Computer Simulations
PIs: Santosh Mogurampelly, Ananya Debnath, Prabhat Jaiswal and Madhu Priya
Key Problem on COVID 19: The coronavirus disease (COVID-19) is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that primarily causes respiratory failures. The exponential rate of growth of the number of COVID-19 cases and deaths is shattering particularly since there is no medicine or vaccine available for treating COVID-19 disease. Therefore, the development of a drug to treat COVID-19 disease is an extremely urgent requirement which can be achieved by understanding the stability/dynamics and the underlying mechanism of SARS-CoV-2 virus at a fundamental level. The mechanism of virus attack is primarily mediated through the binding of the spike proteins of SARS-CoV-2 virus with active receptors found on the outer membrane of human cells. The spike glycoprotein is a key protein of SARS-CoV-2 virus that is responsible for the entry of virus into mammalian cells, interacts strongly with a receptor called angiotensin-converting enzyme 2 (ACE2) of cell membrane and initiates the eventual cell damage. In this proposal, we presume that it is possible to develop drugs treating COVID-19 disease provided a thorough understanding of the SARS-CoV-2 virus is readily available at a fundamental level. Therefore, we propose to investigate some of the basic properties of SARS-CoV-2 spike glycoprotein in different physiological conditions and further examine its interaction with potential drug molecules using computer simulations. The key objectives are listed below:
The key idea here is that a deep knowledge of the above issues may possibly inspire experimental approaches that develop drugs to either prevent the virus entry into cell or destroy the virus.
Approach for solving that problem: Since the spike glycoprotein of the SARS-CoV-2 virus plays a crucial role in binding with human cell membrane and facilitates the virus entry into the cell, we shall simulate the spike glycoprotein. Molecular dynamics (MD) simulations incorporating fully atomistic details is a powerful tool to study molecular level phenomena of spike glycoprotein of the SARS-CoV-2 virus. The salt concentration will be varied while keeping the temperature fixed. The structure, dynamics and denaturation mechanism of the spike glycoprotein will be analysed as a function of the temperature. We also plan to conduct simulations of the spike glycoprotein interaction with potential drug molecules to understand the binding properties and the nature of protein denaturation. To gain insights on potential drug design strategies, we conduct highly coarse-grained simulations and analyse the virus-ligand interactions and binding free energy. Overall, we propose to undertake the outlined investigations via multiscale computer simulation approach combining all-atom and highly coarse-grained molecular dynamics simulations.
Very Brief Methodology or Technique: Atomistic MD Simulation, Coarse-grained MD Simulations.
Key references: Caly, L., Druce, J.D., Catton, M.G., Jans, D.A., Wagstaff, K.M., The FDA-approved Drug Ivermectin inhibits the replication of SARS-CoV-2 in vitro, Antiviral Research (Accepted)
Time Line (12/18 Months): 12 Months
