178 results on '"Tiwary, Pratyush"'
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152. New Approach for Investigating Reaction Dynamics and Rates with Ab Initio Calculations
153. A perturbative solution to metadynamics ordinary differential equation
154. de Broglie Swapping Metadynamics for Quantum and Classical Sampling
155. Atomistic Simulations of Materials: Methods for Accurate Potentials and Realistic Time-Scales
156. Variationally Optimized Free-Energy Flooding for Rate Calculation
157. Path Integral Metadynamics
158. A Time-Independent Free Energy Estimator for Metadynamics
159. Assessing the Reliability of the Dynamics Reconstructed from Metadynamics
160. From Metadynamics to Dynamics
161. Accelerated molecular dynamics through stochastic iterations and collective variable based basin identification
162. Hybrid deterministic and stochastic approach for efficient atomistic simulations at long time scales
163. Interatomic potentials for mixed oxide and advanced nuclear fuels
164. An analytical expression for the characteristic length scale for randomly faulted hexagonal close-packed structures
165. Scaling behaviour of pair correlation functions for randomly faulted hexagonal close-packed structures
166. A Time-Independent Free Energy Estimator for Metadynamics.
167. Machine learning-augmented molecular dynamics simulations (MD) reveal insights into the disconnect between affinity and activation of ZTP riboswitch ligands.
168. Empowering AlphaFold2 for protein conformation selective drug discovery with AlphaFold2-RAVE.
169. Simulating Crystallization in a Colloidal System Using State Predictive Information Bottleneck Based Enhanced Sampling.
170. Augmenting Human Expertise in Weighted Ensemble Simulations through Deep Learning based Information Bottleneck.
171. An Information Bottleneck Approach for Markov Model Construction.
172. Calculating Protein-Ligand Residence Times Through State Predictive Information Bottleneck based Enhanced Sampling.
173. Exploring kinase DFG loop conformational stability with AlphaFold2-RAVE.
174. Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention.
175. AlphaFold2-RAVE: From Sequence to Boltzmann Ranking.
176. Protein Flexibility and Dissociation Pathway Differentiation Can Explain Onset of Resistance Mutations in Kinases.
177. An analytical expression for the characteristic length scale for randomly faulted hexagonal close-packed structures.
178. Scaling behaviour of pair correlation functions for randomly faulted hexagonal close-packed structures.
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