We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures,...We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.展开更多
We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, a...We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, aregenerated at a series of temperatures using the GBOBC implicit solvent model and the integrated tempering sampling technique. The fluctuating vibrational Hamiltonians of the amide I vibrational band are constructed using the Frenkel exciton model. The signals are calculated using nonlinear exciton propagation. The simulated spectral features such as the intensity and ellipticity are consistent with the experimental observations. Comparing the signals for two beta-hairpin polypeptides with similar structures suggests that this technique is sensitive to peptide foldinz landscapes.展开更多
An economical explicit scheme of time integration is implemented in a regional model over Indian region to achieve computational economy. The model is also integrated by explicit Leap-Frog Scheme. The performance of e...An economical explicit scheme of time integration is implemented in a regional model over Indian region to achieve computational economy. The model is also integrated by explicit Leap-Frog Scheme. The performance of economical explicit scheme is evaluated by comparing the forecast results with those produced by leap-frog scheme. The results show that the economical explicit scheme produces more or less similar forecasts as compared to those produced with leap-frog scheme. However, application of the economical explicit scheme saves substantial amount of computer time. The scheme is found nearly four times economical as compared to explicit leap-frog scheme.展开更多
The paper introduces effective and straightforward algorithms of both explicit and implicit model-following designs with state derivative measurement feedback in novel reciprocal state space form (RSS) to handle state...The paper introduces effective and straightforward algorithms of both explicit and implicit model-following designs with state derivative measurement feedback in novel reciprocal state space form (RSS) to handle state derivative related performance output and state related performance output design cases. Applying proposed algorithms, no integrators are required. Consequently, implementation is simple and low-cost. Simulation has also been carried out to verify the proposed algorithms. Since acceleration can only be modeled as state derivative in state space form and micro-accelerometer which is the state derivative sensor is getting more and more attentions in many microelectromechanical and nanoelectromechanical systems (MEMS/NEMS) applications, the proposed algorithms are suitable for MEMS/NEMS systems installed with micro-accelerometers.展开更多
This paper considers pricing European options under the well-known of SVJ model of Bates and related computational methods. According to the no-arbitrage principle, we first derive a partial differential equation that...This paper considers pricing European options under the well-known of SVJ model of Bates and related computational methods. According to the no-arbitrage principle, we first derive a partial differential equation that the value of any European contingent claim should satisfy, where the asset price obeys the SVJ model. This equation is numerically solved by using the implicit- explicit backward difference method and time semi-discretization. In order to explain the validity of our method, the stability of time semi-discretization scheme is also proved. Finally, we use a simulation example to illustrate the efficiency of the method.展开更多
By introducing the concept of spring energy of permanent dipole and taking the conforma-tions of solvent molecules into account,the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are deri...By introducing the concept of spring energy of permanent dipole and taking the conforma-tions of solvent molecules into account,the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme,with the spatial distribution of the discrete permanent charges and induced dipoles of the sol-vent molecules involved. The energy change of sol-ute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the it-eration cycles of the self-consistent field. The ex-pression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. According to the new formulations,the av-eraged solvent electrostatic potential/molecular dy-namics program is modified and adopted to investi-gate the equilibrium solvation energy of water mole-cule and spectral shift of acrolein.展开更多
Generating emotional talking faces from a single portrait image remains a significant challenge. The simultaneous achievement of expressive emotional talking and accurate lip-sync is particularly difficult, as express...Generating emotional talking faces from a single portrait image remains a significant challenge. The simultaneous achievement of expressive emotional talking and accurate lip-sync is particularly difficult, as expressiveness is often compromised for lip-sync accuracy. Prevailing generative works usually struggle to juggle to generate subtle variations of emotional expression and lip-synchronized talking. To address these challenges, we suggest modeling the implicit and explicit correlations between audio and emotional talking faces with a unified framework. As human emotional expressions usually present subtle and implicit relations with speech audio, we propose incorporating audio and emotional style embeddings into the diffusion-based generation process, for realistic generation while concentrating on emotional expressions. We then propose lip-based explicit correlation learning to construct a strong mapping of audio to lip motions, assuring lip-audio synchronization. Furthermore, we deploy a video-to-video rendering module to transfer expressions and lip motions from a proxy 3D avatar to an arbitrary portrait. Both quantitatively and qualitatively, MagicTalk outperforms state-of-the-art methods in terms of expressiveness, lip-sync, and perceptual quality.展开更多
A popular explicit analytic Borowy 2C PV module model is proposed for power generation prediction.The maximum power point and the open-circuit point which are calculated in this model cannot be equal to the data given...A popular explicit analytic Borowy 2C PV module model is proposed for power generation prediction.The maximum power point and the open-circuit point which are calculated in this model cannot be equal to the data given by manufacturers under standard test condition(STC).The derivation of this model has never been mentioned in any literatures.The parameter forms of 2C model in this paper are more simplified,and the model is decomposed into a STC sub-model and an incremental sub-model.The STC model is derived successfully from an ideal single-diode circuit model.Relative error estimations are developed to do the conformity error measurements.The analysis results showed that though the biases at those critical points are very small,the conformity will depend on both of the two ratio values I_(m)/I_(sc) and V_(m)/V_(oc),which can be used to verify whether 2C model is applicable for the PV module produced by a particular manufacturer.展开更多
基金Supported by the National Natural Science Foundation of China under Grant Nos 31200545,11274206 and 11574184
文摘We report the results of protein folding （219M, C34, N36, 2KES, 2KHK） by the method of accelerated molecular dynamics （aMD） at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs.
基金supported by the National Natural Science Foundation of China(Grant No.21203178)the National Natural Science Foundation of China(Grant No.21373201)+2 种基金the National Natural Science Foundation of China(Grant No.21433014)the Science and Technological Ministry of China(Grant No.2011YQ09000505)“Strategic Priority Research Program”of the Chinese Academy of Sciences(Grant Nos.XDB10040304 and XDB100202002)
文摘We herein review our studies on simulating the thermal unfolding Fourier transform infrared and two-dimensional infrared spectra of peptides. The peptide-water configuration ensembles, required forspectrum modeling, aregenerated at a series of temperatures using the GBOBC implicit solvent model and the integrated tempering sampling technique. The fluctuating vibrational Hamiltonians of the amide I vibrational band are constructed using the Frenkel exciton model. The signals are calculated using nonlinear exciton propagation. The simulated spectral features such as the intensity and ellipticity are consistent with the experimental observations. Comparing the signals for two beta-hairpin polypeptides with similar structures suggests that this technique is sensitive to peptide foldinz landscapes.
文摘An economical explicit scheme of time integration is implemented in a regional model over Indian region to achieve computational economy. The model is also integrated by explicit Leap-Frog Scheme. The performance of economical explicit scheme is evaluated by comparing the forecast results with those produced by leap-frog scheme. The results show that the economical explicit scheme produces more or less similar forecasts as compared to those produced with leap-frog scheme. However, application of the economical explicit scheme saves substantial amount of computer time. The scheme is found nearly four times economical as compared to explicit leap-frog scheme.
文摘The paper introduces effective and straightforward algorithms of both explicit and implicit model-following designs with state derivative measurement feedback in novel reciprocal state space form (RSS) to handle state derivative related performance output and state related performance output design cases. Applying proposed algorithms, no integrators are required. Consequently, implementation is simple and low-cost. Simulation has also been carried out to verify the proposed algorithms. Since acceleration can only be modeled as state derivative in state space form and micro-accelerometer which is the state derivative sensor is getting more and more attentions in many microelectromechanical and nanoelectromechanical systems (MEMS/NEMS) applications, the proposed algorithms are suitable for MEMS/NEMS systems installed with micro-accelerometers.
文摘This paper considers pricing European options under the well-known of SVJ model of Bates and related computational methods. According to the no-arbitrage principle, we first derive a partial differential equation that the value of any European contingent claim should satisfy, where the asset price obeys the SVJ model. This equation is numerically solved by using the implicit- explicit backward difference method and time semi-discretization. In order to explain the validity of our method, the stability of time semi-discretization scheme is also proved. Finally, we use a simulation example to illustrate the efficiency of the method.
基金Acknowledgements This work was supported by the National Natural Science Foundation of China （Grant No. 20533070）, and the Specialized Research Fund for the Doctoral Program of Higher Education （Grant No. 20050610039）.
文摘By introducing the concept of spring energy of permanent dipole and taking the conforma-tions of solvent molecules into account,the formulas of electrostatic solvation energy in equilibrium and nonequilibrium are derived from the explicit solvent scheme,with the spatial distribution of the discrete permanent charges and induced dipoles of the sol-vent molecules involved. The energy change of sol-ute due to the variation of wave function from the case of vacuum to that in solution is estimated by treating the solvent effect as external field in the it-eration cycles of the self-consistent field. The ex-pression for spectral shift is deduced and applied to the processes of light absorption and emission in solution. According to the new formulations,the av-eraged solvent electrostatic potential/molecular dy-namics program is modified and adopted to investi-gate the equilibrium solvation energy of water mole-cule and spectral shift of acrolein.
文摘Generating emotional talking faces from a single portrait image remains a significant challenge. The simultaneous achievement of expressive emotional talking and accurate lip-sync is particularly difficult, as expressiveness is often compromised for lip-sync accuracy. Prevailing generative works usually struggle to juggle to generate subtle variations of emotional expression and lip-synchronized talking. To address these challenges, we suggest modeling the implicit and explicit correlations between audio and emotional talking faces with a unified framework. As human emotional expressions usually present subtle and implicit relations with speech audio, we propose incorporating audio and emotional style embeddings into the diffusion-based generation process, for realistic generation while concentrating on emotional expressions. We then propose lip-based explicit correlation learning to construct a strong mapping of audio to lip motions, assuring lip-audio synchronization. Furthermore, we deploy a video-to-video rendering module to transfer expressions and lip motions from a proxy 3D avatar to an arbitrary portrait. Both quantitatively and qualitatively, MagicTalk outperforms state-of-the-art methods in terms of expressiveness, lip-sync, and perceptual quality.
基金This work was partially supported by Key Science,Technology Project of Zhejiang Province(LZ12E07001)National Natural Science Foundation of China(51307038).
文摘A popular explicit analytic Borowy 2C PV module model is proposed for power generation prediction.The maximum power point and the open-circuit point which are calculated in this model cannot be equal to the data given by manufacturers under standard test condition(STC).The derivation of this model has never been mentioned in any literatures.The parameter forms of 2C model in this paper are more simplified,and the model is decomposed into a STC sub-model and an incremental sub-model.The STC model is derived successfully from an ideal single-diode circuit model.Relative error estimations are developed to do the conformity error measurements.The analysis results showed that though the biases at those critical points are very small,the conformity will depend on both of the two ratio values I_(m)/I_(sc) and V_(m)/V_(oc),which can be used to verify whether 2C model is applicable for the PV module produced by a particular manufacturer.
